Chemical Components in the PDB

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14W : Summary

Code

14W

One-letter code

X

Molecule name

N-(3-(AMINOMETHYL)BENZYL)ACETAMIDINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1Z)-N-[3-(aminomethyl)benzyl]ethanimidamide
OpenEye OEToolkits 1.5.0 N-[[3-(aminomethyl)phenyl]methyl]ethanimidamide

Formula

C10 H15 N3

Formal charge

0

Molecular weight

177.246 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [N@H]=C(NCc1cccc(c1)CN)C
SMILES CACTVS 3.341 CC(=N)NCc1cccc(CN)c1
SMILES OpenEye OEToolkits 1.5.0 [H]N=C(C)NCc1cccc(c1)CN
Canonical SMILES CACTVS 3.341 CC(=N)NCc1cccc(CN)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C(/C)\NCc1cccc(c1)CN

IUPAC InChI

InChI=1S/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13)

IUPAC InChI key

RODUKNYOEVZQPR-UHFFFAOYSA-N
14W

wwPDB Information

Atom count

28 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-09-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned