The Biofilms Structural Database

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galactoside

4CPB

Code

CN8

Name

(4S)-N-ethyl-4-{[N-methyl-3-(1-{2-[(4-sulfanylbenzoyl)amino]ethyl}-1H-1,2,3-triazol-4-yl)-L-alanyl]amino}-L-prolinamide

Molecular Weight

488.61

Isomeric SMILES

CCNC(=O)[[email protected]@H]1C[[email protected]@H](CN1)NC(=O)[[email protected]](Cc1cn(CCNC(=O)c2ccc(S)cc2)nn1)NC

Formula

C22H32N8O3S

Identifiers

(2S,4S)-N-ethyl-4-[[(2S)-2-(methylamino)-3-[1-[2-[(4-sulfanylphenyl)carbonylamino]ethyl]-1,2,3-triazol-4-yl]propanoyl]amino]pyrrolidine-2-carboxamide

Formal Charge

0

InChI

InChI=1S/C22H32N8O3S/c1-3-24-21(32)19-10-15(12-26-19)27-22(33)18(23-2)11-16-13-30(29-28-16)9-8-25-20(31)14-4-6-17(34)7-5-14/h4-7,13,15,18-19,23,26,34H,3,8-12H2,1-2H3,(H,24,32)(H,25,31)(H,27,33)/t15-,18-,19-/m0/s1

Atom Count

66

InChIKey

VTNMGGUGQYETGZ-SNRMKQJTSA-N

PDB codes

4CP9, 4CPB

Type

NON-POLYMER

Chiral Atom Count

3

Chiral Atoms

C15, C25, C27

Bond Count

68

Aromatic Bond Count

1

Leaving Atoms

n/a