Basic information

CPKB ID	CP00936
IUPAC Name	13-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid
Synonyms	1,3,2-Dioxathiane2-Oxide 13-[[2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Amino]-7-Benzyl-3,3,14,14-Tetramethyl-6,9,12-Trioxo-1,2-Dithia-5,8,11-Triazacyclotetradecane-4-Carboxylic-Acid 88373-73-3 Bdbm86546 Cas_88373-73-3 Dpdpe Dpdpe-Trifluoroacetate-Salt L000234 Nsc_104787 Yxgfx
Function	Anti-Nociceptive PubChem
Information	A disulfide opioid pentapeptide that selectively binds to the DELTA OPIOID RECEPTOR. It possesses antinociceptive activity. PubChem\|14679811

Legend

Structure

Molecular Formula	C30H39N5O7S2
Molecular Weight	645.2290906 g/mol
SMILES RUN SEA Predictions	CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O PubChem\|14679811
InChI	InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)
InChIKey	MCMMCRYPQBNCPH-VKMDVTARNA-N

2D Structure PubChem\|14679811
3D Structure PubChem\|14679811

Sequence

IUPAC Condensed	H-DL-Tyr-DL-Pen(1)-Gly-DL-Phe-DL-Pen(1)-OH PubChem\|14679811
Amino acid chain	H-DL-Tyr--DL-Pen(1)--Gly--DL-Phe--DL-Pen(1)--OH CyclicPepedia\|PP
Graph representation	H-DL-Tyr,DL-Pen,Gly,DL-Phe,DL-Pen,OH @1,4 CyclicPepedia\|PP
One letter code from Structure	YCGFC CyclicPepedia\|Struct2seq
Amino acid chain from Structure	Tyr--Pen(1)--Gly--Phe--Pen(1) CyclicPepedia\|Struct2seq
Description of the conversion sequence	The one letter code and Amino acid chain derived from the structural transformation may be inconsistent, with the Amino acid chain containing Essential Amino acid and the one letter code not.
svg Image PubChem\|14679811

Chemical and Physical Properties

CyclicPepedia|Struc2Seq + PP

Structure Properties

Property Name	Property Value
Exact Mass	645.2290906
Number of Rings	3.0
Complexity	0.931818182
XlogP3 AA	1.1121
Heavy Atom Count	44.0
Hydrogen Bond Donor Count	7.0
Hydrogen Bond Acceptor Count	9.0
Rotatable Bond Count	7.0

Property Name	Property Value
Formal Charge	0.0
Refractivity	169.7098
Rule_of_Five	0.0
Number of Atoms	44.0
Topological Polar Surface Area	199.95
Refractivity	169.7098
Veber Rule	0.0
Ghose Filter	0.0

Property Name	Property Value
RDKit Fingerprint	01000110100000101110110011110000110101100111100000001010100101110110001110111111111110000100110000010101000001001011011000110010010001001000100000000110000010010100001100110110111110001110000100100100111001001000000100000001010000000101010110001110010100011111010111101010000101001001100000000010000000011010100111010000010100000011111010110110001000000010011000001101000000000010001000101010010100001100000100001100000010110010111010010011110000100010100000010110111000010000000100001010001000000101100100101111110001010110110110001001100010101101100000010110101000101100010010000011000010111000101000110000101010011000100000001111100100111100000111010101001001001110001010000001010101001000011100010001101101101000000011000010001001001100100010110010001110101011001110011000001001000101001010111000001010001011101000001101111110110000011011111101011000110011111100010001010100000111001010001001101101101010101010010110011101110110010001011111101000001011111100111010011000010111001000000001110100000001010000101101001111110010110110001001100100001010000100001110111101100001100001001001110110000011001101001010000011101001110010001001110010000110101001111010101010100100100111001001010011101010011011000000110001011101110011100100011100110111011010010001101111001110000000100000100101111000110000011101011010100001000001110111111001000011111011010000011110010011010000010000100101011000001101000101100001001110100011010101101011001000010001111000000111101011100100001110010001100001010000111001101011010001110100100111010011100000001000010100010010100100110001100000100111100101001001011110000010000001001011000001001000100101010000000010110001110010010000001001001111000100100110000100000010010001011010100000100101000001010110111100100010000011011001110101000010010111101110001000110001010011000011010010101101101100000000010010011110100111110011000101101001110000000011000000100000001101001110000100111111000111010010010101001010010111110110100011011001011001001000000011000101100111010101011100010010011000000111101100001100000100101000111011
Morgan Fingerprint	0100000000100000000000000000000001001000001000000000000000000000100000000000000110000000001000000100000000000000000100000000010010000000000000000001000000000000000000000000000100000000000000000000000000000000000000000000000000000000000000000000000010100000000000000000000000000000000000000100000000000100000000100010000000000000000000000000000000000000000010000000000000000000000000000001010000000000000000010000000000000000000000001001000010000000000000000010000000000000000000000000000000000000000000010000000000000000000000000000000000000000000000010000000000000000000001010010000000000000000000000000000000000010000000000000000000000000000100010010000000000000010000000001000000001000000000000000000000000000000000000000001000100000000000000100000000100000000000000000000000000000001000000000000000000001000010000000000001000000010000000010000001001000010000000000000000000000000000000000010100000000000000000000000000000010000000000010010000000000001001000000001000000000000000010000000000000000000000000000000001010000
MACCS Keys	00000000000000100000000000000000000010000000000000000010000000000011000000100001011010001011100100001100100000111100010011011101100111001101111101100111111111111111110

Sequence Properties

Property Name	Property Value
Boman Index	-1.268
Instability	8.0
Charge	-0.126815546676281

Binding Target

Other evidence

Property Name	Property ID
TTD	D0G4NM
DrugMAP	DMIRSNA

Manufacturers

Manufacturers Name	Value
CreativePeptides	Yxgfx
Bayer healthcare pharmaceuticals	Yxgfx
Upsher smith laboratories	Yxgfx
Merck	Yxgfx

Manufacturers Name	Value
Apotex	Yxgfx
Baxter Healthcare Corp	Yxgfx
Pharmasources	Yxgfx
Novartis	Yxgfx
AstraZeneca	Yxgfx

Forecasting tools

Forecasting tools	Value
Structure to Sequence	CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
Structure Properties	CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
Sequence to Structure	YCGFC
Sequence Properties	YCGFC
Expasy ProtParam Tool	YCGFC
SEA	RUN SEA Predictions

Information Source

Property Name	Property ID
Patents	MCMMCRYPQBNCPH-VKMDVTARNA-N
pubchem	14679811
Drugbank	Yxgfx
DRAMP3	Yxgfx
Uniprot	Yxgfx
Cybase	Yxgfx
CONOSERVER	Yxgfx
BindingDB	BDBM86546
CHEMBL	Yxgfx
CTD	Yxgfx
Wikipedia	DPDPE
KEGG Compound/Drug	Yxgfx
CHEBI	MCMMCRYPQBNCPH-VKMDVTARNA-N
EPA DSSTox	Yxgfx
FDA Global Substance Registration System (GSRS)	Yxgfx
DTP/NCI	Yxgfx
Chemspider	MCMMCRYPQBNCPH-VKMDVTARNA-N