Chemical Components in the PDB

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0S5 : Summary

Code

0S5

One-letter code

X

Molecule name

N-benzoyl-1-[(2R)-3-cyclopentyl-2-{[formyl(hydroxy)amino]methyl}propanoyl]-L-prolinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-benzoyl-1-[(2R)-3-cyclopentyl-2-{[formyl(hydroxy)amino]methyl}propanoyl]-L-prolinamide
OpenEye OEToolkits 1.7.6 (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[methanoyl(oxidanyl)amino]propanoyl]-N-(phenylcarbonyl)pyrrolidine-2-carboxamide

Formula

C22 H29 N3 O5

Formal charge

0

Molecular weight

415.483 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(=O)c1ccccc1)C3N(C(=O)C(CC2CCCC2)CN(O)C=O)CCC3
SMILES CACTVS 3.370 ON(C[CH](CC1CCCC1)C(=O)N2CCC[CH]2C(=O)NC(=O)c3ccccc3)C=O
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C(=O)NC(=O)C2CCCN2C(=O)C(CC3CCCC3)CN(C=O)O
Canonical SMILES CACTVS 3.370 ON(C[C@@H](CC1CCCC1)C(=O)N2CCC[C@H]2C(=O)NC(=O)c3ccccc3)C=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C(=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3CCCC3)CN(C=O)O

IUPAC InChI

InChI=1S/C22H29N3O5/c26-15-24(30)14-18(13-16-7-4-5-8-16)22(29)25-12-6-11-19(25)21(28)23-20(27)17-9-2-1-3-10-17/h1-3,9-10,15-16,18-19,30H,4-8,11-14H2,(H,23,27,28)/t18-,19+/m1/s1

IUPAC InChI key

JPSWIPZHYDYDLN-MOPGFXCFSA-N
0S5

wwPDB Information

Atom count

59 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-16

Last modified at

2012-05-25

Status

Released

Obsoleted

Not Assigned