Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

2V3 : Summary

Code

2V3

One-letter code

X

Molecule name

6-cyclopropyl-2-[3-(5-{[5-(4-ethylpiperazin-1-yl)pyridin-2-yl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-(hydroxymethyl)phenyl]-8-fluoroisoquinolin-1(2H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 6-cyclopropyl-2-[3-(5-{[5-(4-ethylpiperazin-1-yl)pyridin-2-yl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-(hydroxymethyl)phenyl]-8-fluoroisoquinolin-1(2H)-one
OpenEye OEToolkits 1.7.6 6-cyclopropyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)pyridin-2-yl]amino]-1-methyl-6-oxidanylidene-pyridin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluoranyl-isoquinolin-1-one

Formula

C36 H37 F N6 O3

Formal charge

0

Molecular weight

620.716 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc2cc(cc1C=CN(C(=O)c12)c3cccc(c3CO)C=4C=C(C(=O)N(C=4)C)Nc6ncc(N5CCN(CC)CC5)cc6)C7CC7
SMILES CACTVS 3.385 CCN1CCN(CC1)c2ccc(NC3=CC(=CN(C)C3=O)c4cccc(N5C=Cc6cc(cc(F)c6C5=O)C7CC7)c4CO)nc2
SMILES OpenEye OEToolkits 1.7.6 CCN1CCN(CC1)c2ccc(nc2)NC3=CC(=CN(C3=O)C)c4cccc(c4CO)N5C=Cc6cc(cc(c6C5=O)F)C7CC7
Canonical SMILES CACTVS 3.385 CCN1CCN(CC1)c2ccc(NC3=CC(=CN(C)C3=O)c4cccc(N5C=Cc6cc(cc(F)c6C5=O)C7CC7)c4CO)nc2
Canonical SMILES OpenEye OEToolkits 1.7.6 CCN1CCN(CC1)c2ccc(nc2)NC3=CC(=CN(C3=O)C)c4cccc(c4CO)N5C=Cc6cc(cc(c6C5=O)F)C7CC7

IUPAC InChI

InChI=1S/C36H37FN6O3/c1-3-41-13-15-42(16-14-41)27-9-10-33(38-20-27)39-31-19-26(21-40(2)35(31)45)28-5-4-6-32(29(28)22-44)43-12-11-24-17-25(23-7-8-23)18-30(37)34(24)36(43)46/h4-6,9-12,17-21,23,44H,3,7-8,13-16,22H2,1-2H3,(H,38,39)

IUPAC InChI key

GOXMNRJCRDHRBQ-UHFFFAOYSA-N
2V3

wwPDB Information

Atom count

83 (46 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-02-19

Last modified at

2014-05-09

Status

Released

Obsoleted

Not Assigned