Chemical Components in the PDB

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V3O : Summary

Code

V3O

One-letter code

X

Molecule name

N-[(4P)-2-(4-chloroanilino)-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(4P)-2-(4-chloroanilino)-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]acetamide
OpenEye OEToolkits 2.0.7 ~{N}-[5-[2-[(4-chlorophenyl)amino]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide

Formula

C15 H13 Cl N4 O S2

Formal charge

0

Molecular weight

364.873 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(=O)Nc1nc(C)c(s1)c1csc(Nc2ccc(Cl)cc2)n1
SMILES CACTVS 3.385 CC(=O)Nc1sc(c(C)n1)c2csc(Nc3ccc(Cl)cc3)n2
SMILES OpenEye OEToolkits 2.0.7 Cc1c(sc(n1)NC(=O)C)c2csc(n2)Nc3ccc(cc3)Cl
Canonical SMILES CACTVS 3.385 CC(=O)Nc1sc(c(C)n1)c2csc(Nc3ccc(Cl)cc3)n2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(sc(n1)NC(=O)C)c2csc(n2)Nc3ccc(cc3)Cl

IUPAC InChI

InChI=1S/C15H13ClN4OS2/c1-8-13(23-15(17-8)18-9(2)21)12-7-22-14(20-12)19-11-5-3-10(16)4-6-11/h3-7H,1-2H3,(H,19,20)(H,17,18,21)

IUPAC InChI key

XDADMRNUKRNNLA-UHFFFAOYSA-N
V3O

wwPDB Information

Atom count

36 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-09-07

Last modified at

2023-09-22

Status

Released

Obsoleted

Not Assigned