Chemical Components in the PDB

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X92 : Summary

Code

X92

One-letter code

X

Molecule name

RAMIPRILAT

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S,3aS,6aS)-1-[(2S)-2-{[(1R)-1-carboxy-3-phenylpropyl]amino}propanoyl]octahydrocyclopenta[b]pyrrole-2-carboxylic acid (non-preferred name)
OpenEye OEToolkits 1.6.1 (2S,3aS,6aS)-1-[(2S)-2-[[(2R)-1-hydroxy-1-oxo-4-phenyl-butan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[d]pyrrole-2-carboxylic acid

Formula

C21 H28 N2 O5

Formal charge

0

Molecular weight

388.457 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC(C(=O)N1C(C(=O)O)CC2CCCC12)C)CCc3ccccc3
SMILES CACTVS 3.352 C[CH](N[CH](CCc1ccccc1)C(O)=O)C(=O)N2[CH]3CCC[CH]3C[CH]2C(O)=O
SMILES OpenEye OEToolkits 1.6.1 CC(C(=O)N1C2CCCC2CC1C(=O)O)NC(CCc3ccccc3)C(=O)O
Canonical SMILES CACTVS 3.352 C[C@H](N[C@H](CCc1ccccc1)C(O)=O)C(=O)N2[C@H]3CCC[C@H]3C[C@H]2C(O)=O
Canonical SMILES OpenEye OEToolkits 1.6.1 C[C@@H](C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(=O)O)N[C@H](CCc3ccccc3)C(=O)O

IUPAC InChI

InChI=1S/C21H28N2O5/c1-13(22-16(20(25)26)11-10-14-6-3-2-4-7-14)19(24)23-17-9-5-8-15(17)12-18(23)21(27)28/h2-4,6-7,13,15-18,22H,5,8-12H2,1H3,(H,25,26)(H,27,28)/t13-,15-,16+,17-,18-/m0/s1

IUPAC InChI key

KEDYTOTWMPBSLG-JFMONLCZSA-N

Has sub-components

 CLT , ALA
X92

wwPDB Information

Atom count

56 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-03-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned