Chemical Components in the PDB

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972 : Summary

Code

972

One-letter code

X

Molecule name

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

Synonyms

CRA_10972

Systematic names

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

Formula

C18 H19 Cl N4 O2

Formal charge

0

Molecular weight

358.822 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-]c3c(OCC(C)C)cccc3c2nc1cc(c(Cl)cc1n2)\C(=[NH2+])N
SMILES CACTVS 3.341 CC(C)COc1cccc(c1[O-])c2[nH]c3cc(Cl)c(cc3n2)C(N)=[NH2+]
SMILES OpenEye OEToolkits 1.5.0 CC(C)COc1cccc(c1[O-])c2[nH]c3cc(c(cc3n2)C(=[NH2+])N)Cl
Canonical SMILES CACTVS 3.341 CC(C)COc1cccc(c1[O-])c2[nH]c3cc(Cl)c(cc3n2)C(N)=[NH2+]
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)COc1cccc(c1[O-])c2[nH]c3cc(c(cc3n2)C(=[NH2+])N)Cl

IUPAC InChI

InChI=1S/C18H19ClN4O2/c1-9(2)8-25-15-5-3-4-10(16(15)24)18-22-13-6-11(17(20)21)12(19)7-14(13)23-18/h3-7,9,24H,8H2,1-2H3,(H3,20,21)(H,22,23)

IUPAC InChI key

RTSLVPMQUZXPBZ-UHFFFAOYSA-N
972

wwPDB Information

Atom count

44 (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

2020-06-17

Status

Released

Obsoleted

Not Assigned