Chemical Components in the PDB

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RV3 : Summary

Code

RV3

One-letter code

X

Molecule name

3-{[(1H-benzimidazole-5-carbonyl)amino]methyl}-1H-indole-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{[(1H-benzimidazole-5-carbonyl)amino]methyl}-1H-indole-2-carboxylic acid
OpenEye OEToolkits 2.0.7 3-[(1~{H}-benzimidazol-5-ylcarbonylamino)methyl]-1~{H}-indole-2-carboxylic acid

Formula

C18 H14 N4 O3

Formal charge

0

Molecular weight

334.329 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1[NH]c2ccccc2c1CNC(=O)c1ccc2[NH]cnc2c1
SMILES CACTVS 3.385 OC(=O)c1[nH]c2ccccc2c1CNC(=O)c3ccc4[nH]cnc4c3
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(c([nH]2)C(=O)O)CNC(=O)c3ccc4c(c3)nc[nH]4
Canonical SMILES CACTVS 3.385 OC(=O)c1[nH]c2ccccc2c1CNC(=O)c3ccc4[nH]cnc4c3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(c([nH]2)C(=O)O)CNC(=O)c3ccc4c(c3)nc[nH]4

IUPAC InChI

InChI=1S/C18H14N4O3/c23-17(10-5-6-14-15(7-10)21-9-20-14)19-8-12-11-3-1-2-4-13(11)22-16(12)18(24)25/h1-7,9,22H,8H2,(H,19,23)(H,20,21)(H,24,25)

IUPAC InChI key

ZBKHDPZXZUDEDP-UHFFFAOYSA-N
RV3

wwPDB Information

Atom count

39 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-23

Last modified at

2022-07-01

Status

Released

Obsoleted

Not Assigned