Chemical Components in the PDB

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VGW : Summary

Code

VGW

One-letter code

X

Molecule name

2-chloranyl-4-[[4-[2-(5-cyclopropylpyrimidin-2-yl)propan-2-ylamino]-1-methyl-2-oxidanylidene-quinolin-6-yl]amino]pyridine-3-carbonitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-chloranyl-4-[[4-[2-(5-cyclopropylpyrimidin-2-yl)propan-2-ylamino]-1-methyl-2-oxidanylidene-quinolin-6-yl]amino]pyridine-3-carbonitrile

Formula

C26 H24 Cl N7 O

Formal charge

0

Molecular weight

485.968 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1C(=O)C=C(NC(C)(C)c2ncc(cn2)C3CC3)c4cc(Nc5ccnc(Cl)c5C#N)ccc14
SMILES OpenEye OEToolkits 2.0.7 CC(C)(c1ncc(cn1)C2CC2)NC3=CC(=O)N(c4c3cc(cc4)Nc5ccnc(c5C#N)Cl)C
Canonical SMILES CACTVS 3.385 CN1C(=O)C=C(NC(C)(C)c2ncc(cn2)C3CC3)c4cc(Nc5ccnc(Cl)c5C#N)ccc14
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(c1ncc(cn1)C2CC2)NC3=CC(=O)N(c4c3cc(cc4)Nc5ccnc(c5C#N)Cl)C

IUPAC InChI

InChI=1S/C26H24ClN7O/c1-26(2,25-30-13-16(14-31-25)15-4-5-15)33-21-11-23(35)34(3)22-7-6-17(10-18(21)22)32-20-8-9-29-24(27)19(20)12-28/h6-11,13-15,33H,4-5H2,1-3H3,(H,29,32)

IUPAC InChI key

NSEPTCJLWMVQFB-UHFFFAOYSA-N
VGW

wwPDB Information

Atom count

59 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-18

Last modified at

2021-12-03

Status

Released

Obsoleted

Not Assigned