Chemical Components in the PDB

pdbe.org/chem
spacer

0V6 : Summary

Code

0V6

One-letter code

X

Molecule name

(2Z,6S)-6-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]thiophen-2-yl}-2-imino-3,6-dimethyltetrahydropyrimidin-4(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (2Z,6S)-6-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]thiophen-2-yl}-2-imino-3,6-dimethyltetrahydropyrimidin-4(1H)-one
OpenEye OEToolkits 1.7.6 2-azanylidene-6-[3-chloranyl-5-(5-prop-1-ynylpyridin-3-yl)thiophen-2-yl]-3,6-dimethyl-1,3-diazinan-4-one

Formula

C18 H17 Cl N4 O S

Formal charge

0

Molecular weight

372.872 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C3N(C(=[N@H])NC(c1sc(cc1Cl)c2cc(C#CC)cnc2)(C)C3)C
SMILES CACTVS 3.370 CC#Cc1cncc(c1)c2sc(c(Cl)c2)[C]3(C)CC(=O)N(C)C(=N)N3
SMILES OpenEye OEToolkits 1.7.6 CC#Cc1cc(cnc1)c2cc(c(s2)C3(CC(=O)N(C(=N)N3)C)C)Cl
Canonical SMILES CACTVS 3.370 CC#Cc1cncc(c1)c2sc(c(Cl)c2)[C@]3(C)CC(=O)N(C)C(=N)N3
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C\1/NC(CC(=O)N1C)(C)c2c(cc(s2)c3cc(cnc3)C#CC)Cl

IUPAC InChI

InChI=1S/C18H17ClN4OS/c1-4-5-11-6-12(10-21-9-11)14-7-13(19)16(25-14)18(2)8-15(24)23(3)17(20)22-18/h6-7,9-10H,8H2,1-3H3,(H2,20,22)/t18-/m0/s1

IUPAC InChI key

IJYPXSRDUPWKPB-SFHVURJKSA-N
0V6

wwPDB Information

Atom count

42 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-29

Last modified at

2012-11-15

Status

Released

Obsoleted

Not Assigned