Chemical Components in the PDB

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BZS : Summary

Code

BZS

One-letter code

X

Molecule name

L-BENZYLSUCCINIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-2-benzylbutanedioic acid
OpenEye OEToolkits 1.5.0 (2R)-2-(phenylmethyl)butanedioic acid

Formula

C11 H12 O4

Formal charge

0

Molecular weight

208.211 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CC(C(=O)O)Cc1ccccc1
SMILES CACTVS 3.341 OC(=O)C[CH](Cc1ccccc1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC(CC(=O)O)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)C[C@@H](Cc1ccccc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C[C@H](CC(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m1/s1

IUPAC InChI key

GTOFKXZQQDSVFH-SECBINFHSA-N
BZS

wwPDB Information

Atom count

27 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned