Chemical Components in the PDB

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BTP : Summary

Code

BTP

One-letter code

X

Molecule name

2-THIOMETHYL-3-PHENYLPROPANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-benzyl-3-sulfanylpropanoic acid
OpenEye OEToolkits 1.5.0 (2S)-2-(phenylmethyl)-3-sulfanyl-propanoic acid

Formula

C10 H12 O2 S

Formal charge

0

Molecular weight

196.266 Da

SMILES

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

IUPAC InChI

InChI=1S/C10H12O2S/c11-10(12)9(7-13)6-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,11,12)/t9-/m1/s1

IUPAC InChI key

ZUEBVBPVXLQMQR-SECBINFHSA-N
BTP

wwPDB Information

Atom count

25 (13 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