Chemical Components in the PDB

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CZG : Summary

Code

CZG

One-letter code

X

Molecule name

2-[(5-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(5-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
OpenEye OEToolkits 2.0.6 2-[(5-nitro-1~{H}-benzimidazol-2-yl)sulfanyl]-~{N}-(4-phenoxyphenyl)ethanamide

Formula

C21 H16 N4 O4 S

Formal charge

0

Molecular weight

420.441 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4(ccc3nc(SCC(Nc1ccc(cc1)Oc2ccccc2)=O)nc3c4)[N+]([O-])=O
SMILES CACTVS 3.385 [O-][N+](=O)c1ccc2[nH]c(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)nc2c1
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)Oc2ccc(cc2)NC(=O)CSc3[nH]c4ccc(cc4n3)[N+](=O)[O-]
Canonical SMILES CACTVS 3.385 [O-][N+](=O)c1ccc2[nH]c(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)nc2c1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)Oc2ccc(cc2)NC(=O)CSc3[nH]c4ccc(cc4n3)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C21H16N4O4S/c26-20(13-30-21-23-18-11-8-15(25(27)28)12-19(18)24-21)22-14-6-9-17(10-7-14)29-16-4-2-1-3-5-16/h1-12H,13H2,(H,22,26)(H,23,24)

IUPAC InChI key

IPZUVKDSPDAHMB-UHFFFAOYSA-N
CZG

wwPDB Information

Atom count

46 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-06

Last modified at

2018-01-26

Status

Released

Obsoleted

Not Assigned