Chemical Components in the PDB

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165 : Summary

Code

165

One-letter code

X

Molecule name

N-(BENZYLSULFONYL)-3-CYCLOHEXYLALANYL-N-(2-AMINO-1,3-BENZOTHIAZOL-6-YL)PROLINAMIDE

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-(2-amino-1,3-benzothiazol-6-yl)-L-prolinamide
OpenEye OEToolkits 1.7.0 (2S)-N-(2-azanyl-1,3-benzothiazol-6-yl)-1-[(2R)-3-cyclohexyl-2-(phenylmethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide

Formula

C28 H35 N5 O4 S2

Formal charge

0

Molecular weight

569.739 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(NC(C(=O)N1CCCC1C(=O)Nc2ccc3nc(sc3c2)N)CC4CCCCC4)Cc5ccccc5
SMILES CACTVS 3.370 Nc1sc2cc(NC(=O)[CH]3CCCN3C(=O)[CH](CC4CCCCC4)N[S](=O)(=O)Cc5ccccc5)ccc2n1
SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)CS(=O)(=O)NC(CC2CCCCC2)C(=O)N3CCCC3C(=O)Nc4ccc5c(c4)sc(n5)N
Canonical SMILES CACTVS 3.370 Nc1sc2cc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CC4CCCCC4)N[S](=O)(=O)Cc5ccccc5)ccc2n1
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)CS(=O)(=O)N[C@H](CC2CCCCC2)C(=O)N3CCC[C@H]3C(=O)Nc4ccc5c(c4)sc(n5)N

IUPAC InChI

InChI=1S/C28H35N5O4S2/c29-28-31-22-14-13-21(17-25(22)38-28)30-26(34)24-12-7-15-33(24)27(35)23(16-19-8-3-1-4-9-19)32-39(36,37)18-20-10-5-2-6-11-20/h2,5-6,10-11,13-14,17,19,23-24,32H,1,3-4,7-9,12,15-16,18H2,(H2,29,31)(H,30,34)/t23-,24+/m1/s1

IUPAC InChI key

HDSAIJKTEVRQHF-RPWUZVMVSA-N

Has sub-components

 01U
165

wwPDB Information

Atom count

74 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-02-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned