Chemical Components in the PDB

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C2A : Summary

Code

C2A

One-letter code

X

Molecule name

1-(3-CHLOROPHENYL)METHANAMINE

Synonyms

INHIBITOR OF THROMBIN

Systematic names

ProgramVersionName
ACDLabs 10.04 1-(3-chlorophenyl)methanamine
OpenEye OEToolkits 1.5.0 (3-chlorophenyl)methanamine

Formula

C7 H8 Cl N

Formal charge

0

Molecular weight

141.598 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1cc(ccc1)CN
SMILES CACTVS 3.341 NCc1cccc(Cl)c1
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)Cl)CN
Canonical SMILES CACTVS 3.341 NCc1cccc(Cl)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)Cl)CN

IUPAC InChI

InChI=1S/C7H8ClN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2

IUPAC InChI key

BJFPYGGTDAYECS-UHFFFAOYSA-N

Is part of

22U , 64U , 21U , 16U , 19U
C2A

wwPDB Information

Atom count

17 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-12-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned