Chemical Components in the PDB

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3V1 : Summary

Code

3V1

One-letter code

X

Molecule name

2-chloro-N-[3-(4-{[(2Z)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enoyl]amino}phenoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-chloro-N-[3-(4-{[(2Z)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enoyl]amino}phenoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
OpenEye OEToolkits 1.7.6 2-chloranyl-N-[3-[4-[[(Z)-2-cyano-3-cyclopropyl-3-oxidanyl-prop-2-enoyl]amino]phenoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxamide

Formula

C24 H19 Cl N4 O4 S

Formal charge

0

Molecular weight

494.95 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1sc(Cl)nc1C)Nc4cccc(Oc3ccc(NC(=O)C(/C#N)=C(\O)C2CC2)cc3)c4
SMILES CACTVS 3.385 Cc1nc(Cl)sc1C(=O)Nc2cccc(Oc3ccc(NC(=O)C(C#N)=C(O)C4CC4)cc3)c2
SMILES OpenEye OEToolkits 1.7.6 Cc1c(sc(n1)Cl)C(=O)Nc2cccc(c2)Oc3ccc(cc3)NC(=O)C(=C(C4CC4)O)C#N
Canonical SMILES CACTVS 3.385 Cc1nc(Cl)sc1C(=O)Nc2cccc(Oc3ccc(NC(=O)\C(C#N)=C(/O)C4CC4)cc3)c2
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(sc(n1)Cl)C(=O)Nc2cccc(c2)Oc3ccc(cc3)NC(=O)/C(=C(/C4CC4)\O)/C#N

IUPAC InChI

InChI=1S/C24H19ClN4O4S/c1-13-21(34-24(25)27-13)23(32)29-16-3-2-4-18(11-16)33-17-9-7-15(8-10-17)28-22(31)19(12-26)20(30)14-5-6-14/h2-4,7-11,14,30H,5-6H2,1H3,(H,28,31)(H,29,32)/b20-19-

IUPAC InChI key

LSKVCRHBWSIYNZ-VXPUYCOJSA-N
3V1

wwPDB Information

Atom count

53 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-11-07

Last modified at

2015-11-20

Status

Released

Obsoleted

Not Assigned