Basic information

CPKB ID	CP04813
Family	Syringomycin Norine
Function	Anti-Microbial Norine

Legend

Structure

Molecular Formula	C49H84ClN11O19
Molecular Weight	1165.563347 g/mol
SMILES RUN SEA Predictions	C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@@H](CCO)NC(=O)CNC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](O)CCCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O Norine\|NOR02012
InChIKey	XDJBVZOISBVKGQ-IQWAEVCINA-N

2D Structure Norine\|NOR02012

Sequence

One letter code from Structure	SAGAATGTT CyclicPepedia\|Struct2seq
Amino acid chain from Structure	NFo-Ala(1)--Dab--Gly--Hse--Dab--Thr--dhAbu--OH-Asp--4Cl-Thr(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.

Chemical and Physical Properties

CyclicPepedia|Struc2Seq + PP

Structure Properties

Property Name	Property Value
Exact Mass	1165.563347
Number of Rings	1.0
Complexity	0.6875
XlogP3 AA	-5.9981
Heavy Atom Count	80.0
Hydrogen Bond Donor Count	18.0
Hydrogen Bond Acceptor Count	20.0
Rotatable Bond Count	26.0

Property Name	Property Value
Formal Charge	0.0
Refractivity	283.5707
Rule_of_Five	0.0
Number of Atoms	80.0
Topological Polar Surface Area	498.92
Refractivity	283.5707
Veber Rule	0.0
Ghose Filter	0.0

Property Name	Property Value
RDKit Fingerprint	11100000010000100000110010110000110000000111100100101110100101111110100010101101100001010010100001000111100011111111000011110001001000101101100100011111000110000101001100000010110110001111011101000010001101001001100100110001010001100111000101000110011101001111000110011001001001000001001100000110000001011110100110011110011110101100101010011100010000011001011001001000001111000001101011101010000101000111100111101100001010100100000100101001111111100000001000010110011010001111010010000011000111010001111000100101010001110110011110011101011011101100100010100110101101111110010111101101011110111101000001011000000010111010010000111111010100100100001011000000010010100110001010000001010101011000111110101100000111000110010000011011001101100101101010010011001100100110111101010100000101011011001011001000001110001001000110110101110101001000111110010010001100010001110100100110100100100000101001011001110110101000001011000100011100010110000000011101010110001001110010110010110100011011001000011000010100000100110000010000001111001010000100110101100000100111010001101110001101100011000000011001101110000101000111100010000011110110010011101001110001110111101101101010101010100011101101000001001010011010111010101001010100101100001111100110111111111010001011001000110111101110100100110100000010001111110101111001110011100001001000000101100000111001101000101001010100110111010010010110000110000000110111000011001110111100110010100110100010110010011100101001000010111011101101111101111100101001000001001111101100001100111110101111001011100000001100010001101111110000000000100001101110001001001101001101010010100011111010101111111001100000011000111011000001011010011110011101110011000111000010110000011100011101010101101110110000000101100110100010100001110111001010010001011101000101101011100110110001010101100010001001110101100100100001000011011010000110110010010010010101000100011101101000100100101001111110011100111101000101010010110101000010001110010111100000110111011000000011000011001011110011100101101100100100011000001111101100000110110101010100011011
Morgan Fingerprint	0100000000100000000000000000000001001001010001000000000000000100000000000000000011000100001000010000000000000000000100010000000010000000000000000001001000000000000000000000000000000000000000000000000000000000000000000000001000010000000000000000000000000000000100000010000000000000011100001000101000000101000000000010000000000000000000000000000000000000000110000010000001000000000000000101010000000000000000000000010000001000000000000001000011000000000000000000000000000000010000000110000000001000000001010000000000000001000001000000000000000000000000010000000000000000000000000000000000000001000000100000000000000000000000000000000001000000000010000010000010010000010000000000000000001001000000100000000000001000000100000000000000000000000100000110000000000010000000000000000000000000000000000011010000000001000000001000100000000000100000000010100000000000000000000000000000000000010000011000010100010000000010000000000000000010000000000000010000000000001000000001010010010000100001100000000000000000000000000000000000010000
MACCS Keys	00000000000000000000000000000000000000000000010000000110010000000000000010001001101010000111100101011001100011110011111011010001110111101111111100110111111111111100110

Sequence Properties

Property Name	Property Value
Boman Index	0.422222222222222
Instability	-19.4111111111111
Charge	-0.00201570060725275
Aliphatic Index	33.3333333333333

Manufacturers

Manufacturers Name	Value
CreativePeptides	Keanumycin A
Bayer healthcare pharmaceuticals	Keanumycin A
Upsher smith laboratories	Keanumycin A
Merck	Keanumycin A

Manufacturers Name	Value
Apotex	Keanumycin A
Baxter Healthcare Corp	Keanumycin A
Pharmasources	Keanumycin A
Novartis	Keanumycin A
AstraZeneca	Keanumycin A

Forecasting tools

Forecasting tools	Value
Structure to Sequence	C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@@H](CCO)NC(=O)CNC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](O)CCCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O
Structure Properties	C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@@H](CCO)NC(=O)CNC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](O)CCCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O
Sequence to Structure	SAGAATGTT
Sequence Properties	SAGAATGTT
Expasy ProtParam Tool	SAGAATGTT
SEA	RUN SEA Predictions

Information Source

Property Name	Property ID
Patents	XDJBVZOISBVKGQ-IQWAEVCINA-N
pubchem	XDJBVZOISBVKGQ-IQWAEVCINA-N
Drugbank	Keanumycin A
DRAMP3	Keanumycin A
Uniprot	Keanumycin A
Cybase	Keanumycin A
NORINE	NOR02012
CONOSERVER	Keanumycin A
BindingDB	C/C=C1\NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@@H](CCO)NC(=O)CNC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](O)CCCCCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O
CHEMBL	Keanumycin A
CTD	Keanumycin A
Wikipedia	Keanumycin A
KEGG Compound/Drug	Keanumycin A
EPA DSSTox	Keanumycin A
FDA Global Substance Registration System (GSRS)	Keanumycin A
DTP/NCI	Keanumycin A
Chemspider	XDJBVZOISBVKGQ-IQWAEVCINA-N