Chemical Components in the PDB

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9RX : Summary

Code

9RX

One-letter code

X

Molecule name

2-[3-[2-(1H-benzimidazol-2-ylamino)-2-oxidanylidene-ethyl]sulfanyl-1H-1,2,4-triazol-5-yl]benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[3-[2-(1~{H}-benzimidazol-2-ylamino)-2-oxidanylidene-ethyl]sulfanyl-1~{H}-1,2,4-triazol-5-yl]benzoic acid

Formula

C18 H14 N6 O3 S

Formal charge

0

Molecular weight

394.407 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1ccccc1c2[nH]nc(SCC(=O)Nc3[nH]c4ccccc4n3)n2
SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)c2[nH]nc(n2)SCC(=O)Nc3[nH]c4ccccc4n3)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1ccccc1c2[nH]nc(SCC(=O)Nc3[nH]c4ccccc4n3)n2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)c2[nH]nc(n2)SCC(=O)Nc3[nH]c4ccccc4n3)C(=O)O

IUPAC InChI

InChI=1S/C18H14N6O3S/c25-14(21-17-19-12-7-3-4-8-13(12)20-17)9-28-18-22-15(23-24-18)10-5-1-2-6-11(10)16(26)27/h1-8H,9H2,(H,26,27)(H,22,23,24)(H2,19,20,21,25)

IUPAC InChI key

MWUOXWJZZXSQFY-UHFFFAOYSA-N
9RX

wwPDB Information

Atom count

42 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-05

Last modified at

2020-09-04

Status

Released

Obsoleted

Not Assigned