Chemical Components in the PDB

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GVO : Summary

Code

GVO

One-letter code

X

Molecule name

(2S)-2-(4-CHLOROPHENYL)-2-[4-(1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine
OpenEye OEToolkits 1.5.0 (2S)-2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine

Formula

C17 H16 Cl N3

Formal charge

0

Molecular weight

297.782 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1ccc(cc1)C(c3ccc(c2cnnc2)cc3)CN
SMILES CACTVS 3.341 NC[CH](c1ccc(Cl)cc1)c2ccc(cc2)c3c[nH]nc3
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1c2c[nH]nc2)C(CN)c3ccc(cc3)Cl
Canonical SMILES CACTVS 3.341 NC[C@H](c1ccc(Cl)cc1)c2ccc(cc2)c3c[nH]nc3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1c2c[nH]nc2)[C@H](CN)c3ccc(cc3)Cl

IUPAC InChI

InChI=1S/C17H16ClN3/c18-16-7-5-14(6-8-16)17(9-19)13-3-1-12(2-4-13)15-10-20-21-11-15/h1-8,10-11,17H,9,19H2,(H,20,21)/t17-/m0/s1

IUPAC InChI key

HWVGILTYGZFGLR-KRWDZBQOSA-N
GVO

wwPDB Information

Atom count

37 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-03-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned