Peptide

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Clovibactin

Basic information

CPKB ID CP05863
IUPAC Name
(3S,6S,9S,12R,13R)-12-[[(2S)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-9-methyl-3,6-bis(2-methylpropyl)-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecane-13-carboxamide
Synonyms
Clovibactin
SCHEMBL21676881
HY-P10027
CS-0904160
Function

Anti-Gram+   PubChem  

Legend

Structure

Download structure
2D img
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similarity structure
Molecular Formula

C43H70N10O11
Molecular Weight 902.5225531 g/mol
SMILES

RUN SEA Predictions

 CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](N)Cc2ccccc2)[C@H](C(N)=O)OC(=O)[C@H](CC(C)C)NC1=O  

PubChem|146342518
InChI
InChI=1S/C43H70N10O11/c1-22(2)17-29-40(60)51-31(19-24(5)6)43(63)64-34(35(46)55)33(42(62)47-25(7)36(56)49-29)53-41(61)32(21-54)52-38(58)28(15-11-12-16-44)48-39(59)30(18-23(3)4)50-37(57)27(45)20-26-13-9-8-10-14-26/h8-10,13-14,22-25,27-34,54H,11-12,15-21,44-45H2,1-7H3,(H2,46,55)(H,47,62)(H,48,59)(H,49,56)(H,50,57)(H,51,60)(H,52,58)(H,53,61)/t25-,27-,28+,29-,30+,31-,32-,33+,34+/m0/s1  
InChIKey
SMQAHGKBWXPEHB-ZGGCWRNONA-N
2D Structure
PubChem|146342518

Sequence

Graph alignment
Local alignment
One letter code from Structure
FLKSTALL  

CyclicPepedia|Struct2seq
Amino acid chain from Structure
Phe--Leu--Lys--Ser--Asn(1)--Ala--Leu--Leu(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 902.5225531
Number of Rings 2.0
Complexity 0.71875
XlogP3 AA -2.3598
Heavy Atom Count 64.0
Hydrogen Bond Donor Count 11.0
Hydrogen Bond Acceptor Count 13.0
Rotatable Bond Count 22.0
Property Name Property Value
Formal Charge 0.0
Refractivity 234.7409
Rule_of_Five 0.0
Number of Atoms 64.0
Topological Polar Surface Area 345.36
Refractivity 234.7409
Veber Rule 0.0
Ghose Filter 0.0
Property Name Property Value
RDKit Fingerprint
01100010111010100100110010110001110000001111100000111110100101101110101111111101100111010010100001000111000001111111001011110000000001101110110100001111010010000101001100000110010110001110001101100010101111001000000101001010010011000101000101001100011101001111000110001000000010001001001100000110000000011111100111010110110100100010101010011100011001001001101000000011000000000000101001100011000100000111100110001101001010100100100100111101111110100000000000010110111110010110010000000010001100010011110000101101010001110110011110001101101011100000100010010110101101001110010110101101011110111100111000011001001010011010111000011111110100100100001111100111010001000110001010000001010101111000011100110010100111100000010000011010001001000111101010011010001110100010101111010000000011001001001010011000001100001000110100011000111011100000100010101010011000111001111100100100000100001100001001011001111100111000101001010101011110010110000000111100000110001001011010010010011000010110011010011001010100001110000000111101001111100010110110110011100000101111010001101110101011100011100001000001110010000001001101100010000000111010000011001001010001011100111101101100000010100000101101000001111010001011110001101000000100000101010111100000011111010110001011010000100101001110111000010100000000011011100001111001110011100101000001000101100111010011111010101010010110110011010000110010000101011010111110000111011101001100110011100101100011101010001000101000010011111011111101110111110011101001110000111101001100000000110110100011000111110000001100010100111110110100000000100001101100010101001101001101100010000000000010100011110001101000011000010010000000010010010110011101000010010100000010011000010001000001011100110100111101000011000110001000100000100111001010010001010101010111101010000110100000010110100010001011111101101100000001011010011100100111110001010000000001000000010011100000010100001101111110110101101101001011110010010101010010000111011111010001010011011001001011001001001001110111000101001100100100010000000011101100100010101101010101011011
Morgan Fingerprint
0100000000100000000000000000000001000000001000010000000000100000100000000000000111000010001000000000010000000000000101000000000010000000000010000001000100000000000000000000000100000000000000000000000000000000000000000000001000000000010000000000000000100000000100000000000000000000000101000000000000000101010000000010000001000000000000010000000000000000000010000001000001000000000010000001010000000000000000000000000000000000000000000001000000000000000000000010000000000000000000000010000000000100000000000000000000000000000000000000000100000000000000000000000000000000000001000000000001000000001000001000100000000000000000000000000000000000000000000010000010000000010000000000000010000000000000100000000000000000000000000000001000100000100100000000001000000001000000000000000000000000001000000000000000000001000000001000000101000000000000000000000001001000010000001000000000000000000000010010010000000000000000000000000000000000000000000000010000000000000000001000001000000000000001001000000010000000000000000000000001010000
MACCS Keys
00000000000000000000000000000000000000000000000000000110010000000000000010100001101010000111100101001100100001110001011011010001010101001111111100110111111111111111110

Sequence Properties

Property Name Property Value
Boman Index -1.00375
Instability -1.8625
Charge 0.997689265540743
Aliphatic Index 158.75

Manufacturers

Manufacturers Name Value
CreativePeptides
Bayer healthcare pharmaceuticals
Upsher smith laboratories
Merck
Manufacturers Name Value
Apotex
Baxter Healthcare Corp
Pharmasources
Novartis
AstraZeneca

Forecasting tools

Information Source