Chemical Components in the PDB

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KBU : Summary

Code

KBU

One-letter code

X

Molecule name

4-chloro-1H-benzimidazole

Systematic names

ProgramVersionName
ACDLabs 12.01 4-chloro-1H-benzimidazole
OpenEye OEToolkits 2.0.7 4-chloranyl-1~{H}-benzimidazole

Formula

C7 H5 Cl N2

Formal charge

0

Molecular weight

152.581 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cccc2[NH]cnc21
SMILES CACTVS 3.385 Clc1cccc2[nH]cnc12
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)Cl)nc[nH]2
Canonical SMILES CACTVS 3.385 Clc1cccc2[nH]cnc12
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)Cl)nc[nH]2

IUPAC InChI

InChI=1S/C7H5ClN2/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H,(H,9,10)

IUPAC InChI key

RPYPMOKNVPZWKZ-UHFFFAOYSA-N
KBU

wwPDB Information

Atom count

15 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-10

Last modified at

2024-05-24

Status

Released

Obsoleted

Not Assigned