Chemical Components in the PDB

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YXH : Summary

Code

YXH

One-letter code

X

Molecule name

1-(1H-benzimidazol-2-yl)methanamine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(1H-benzimidazol-2-yl)methanamine
OpenEye OEToolkits 2.0.7 1~{H}-benzimidazol-2-ylmethanamine

Formula

C8 H9 N3

Formal charge

0

Molecular weight

147.177 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NCc1nc2ccccc2[NH]1
SMILES CACTVS 3.385 NCc1[nH]c2ccccc2n1
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)[nH]c(n2)CN
Canonical SMILES CACTVS 3.385 NCc1[nH]c2ccccc2n1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)[nH]c(n2)CN

IUPAC InChI

InChI=1S/C8H9N3/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5,9H2,(H,10,11)

IUPAC InChI key

UCOSRTUSVXHIMK-UHFFFAOYSA-N
YXH

wwPDB Information

Atom count

20 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-06-22

Last modified at

2023-07-07

Status

Released

Obsoleted

Not Assigned