Chemical Components in the PDB

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655 : Summary

Code

655

One-letter code

X

Molecule name

2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-(CYCLOPENTYLOXY)BENZENOLATE

Synonyms

CRA_10655

Systematic names

ProgramVersionName
ACDLabs 10.04 2-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-6-(cyclopentyloxy)phenolate
OpenEye OEToolkits 1.5.0 2-[5-(amino-azaniumylidene-methyl)-1H-benzimidazol-2-yl]-6-cyclopentyloxy-phenolate

Formula

C19 H20 N4 O2

Formal charge

0

Molecular weight

336.388 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-]c4c(OC1CCCC1)cccc4c3nc2cc(ccc2n3)\C(=[NH2+])N
SMILES CACTVS 3.341 NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cccc(OC4CCCC4)c3[O-]
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(c(c1)OC2CCCC2)[O-])c3[nH]c4ccc(cc4n3)C(=[NH2+])N
Canonical SMILES CACTVS 3.341 NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3cccc(OC4CCCC4)c3[O-]
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(c(c1)OC2CCCC2)[O-])c3[nH]c4ccc(cc4n3)C(=[NH2+])N

IUPAC InChI

InChI=1S/C19H20N4O2/c20-18(21)11-8-9-14-15(10-11)23-19(22-14)13-6-3-7-16(17(13)24)25-12-4-1-2-5-12/h3,6-10,12,24H,1-2,4-5H2,(H3,20,21)(H,22,23)

IUPAC InChI key

WCFWDBPDMBXMTQ-UHFFFAOYSA-N
655

wwPDB Information

Atom count

45 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-03-14

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned