Chemical Components in the PDB

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E7S : Summary

Code

E7S

One-letter code

X

Molecule name

(5,6-dimethyl-1H-benzimidazol-2-yl)methanol

Systematic names

ProgramVersionName
ACDLabs 12.01 (5,6-dimethyl-1H-benzimidazol-2-yl)methanol
OpenEye OEToolkits 2.0.6 (5,6-dimethyl-1~{H}-benzimidazol-2-yl)methanol

Formula

C10 H12 N2 O

Formal charge

0

Molecular weight

176.215 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c21c(cc(C)c(c1)C)nc(CO)n2
SMILES CACTVS 3.385 Cc1cc2[nH]c(CO)nc2cc1C
SMILES OpenEye OEToolkits 2.0.6 Cc1cc2c(cc1C)nc([nH]2)CO
Canonical SMILES CACTVS 3.385 Cc1cc2[nH]c(CO)nc2cc1C
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc2c(cc1C)nc([nH]2)CO

IUPAC InChI

InChI=1S/C10H12N2O/c1-6-3-8-9(4-7(6)2)12-10(5-13)11-8/h3-4,13H,5H2,1-2H3,(H,11,12)

IUPAC InChI key

NLTYZPBQHXXZGL-UHFFFAOYSA-N
E7S

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

2017-12-06

Last modified at

2018-02-23

Status

Released

Obsoleted

Not Assigned