Chemical Components in the PDB

pdbe.org/chem
spacer

X8Z : Summary

Code

X8Z

One-letter code

X

Molecule name

L-CAPTOPRIL

Systematic names

ProgramVersionName
ACDLabs 10.04 1-[(2S)-2-methyl-3-sulfanylpropanoyl]-L-proline
OpenEye OEToolkits 1.6.1 (2S)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]pyrrolidine-2-carboxylic acid

Formula

C9 H15 N O3 S

Formal charge

0

Molecular weight

217.285 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C1N(C(=O)C(C)CS)CCC1
SMILES CACTVS 3.352 C[CH](CS)C(=O)N1CCC[CH]1C(O)=O
SMILES OpenEye OEToolkits 1.6.1 CC(CS)C(=O)N1CCCC1C(=O)O
Canonical SMILES CACTVS 3.352 C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Canonical SMILES OpenEye OEToolkits 1.6.1 C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O

IUPAC InChI

InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1

IUPAC InChI key

FAKRSMQSSFJEIM-RQJHMYQMSA-N

Has sub-components

PRO , CC8
X8Z

wwPDB Information

Atom count

29 (14 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