Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

64V : Summary

Code

64V

One-letter code

X

Molecule name

2-[[7-[[2-fluoranyl-4-[3-(hydroxymethyl)pyrazol-1-yl]phenyl]amino]-1,6-naphthyridin-2-yl]-(1-methylpiperidin-4-yl)amino]ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[[7-[[2-fluoranyl-4-[3-(hydroxymethyl)pyrazol-1-yl]phenyl]amino]-1,6-naphthyridin-2-yl]-(1-methylpiperidin-4-yl)amino]ethanoic acid

Formula

C26 H28 F N7 O3

Formal charge

0

Molecular weight

505.544 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1CCC(CC1)N(CC(O)=O)c2ccc3cnc(Nc4ccc(cc4F)n5ccc(CO)n5)cc3n2
SMILES OpenEye OEToolkits 2.0.7 CN1CCC(CC1)N(CC(=O)O)c2ccc3cnc(cc3n2)Nc4ccc(cc4F)n5ccc(n5)CO
Canonical SMILES CACTVS 3.385 CN1CCC(CC1)N(CC(O)=O)c2ccc3cnc(Nc4ccc(cc4F)n5ccc(CO)n5)cc3n2
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1CCC(CC1)N(CC(=O)O)c2ccc3cnc(cc3n2)Nc4ccc(cc4F)n5ccc(n5)CO

IUPAC InChI

InChI=1S/C26H28FN7O3/c1-32-9-7-19(8-10-32)33(15-26(36)37)25-5-2-17-14-28-24(13-23(17)30-25)29-22-4-3-20(12-21(22)27)34-11-6-18(16-35)31-34/h2-6,11-14,19,35H,7-10,15-16H2,1H3,(H,28,29)(H,36,37)

IUPAC InChI key

SZQYBGGKUBNKSZ-UHFFFAOYSA-N
64V

wwPDB Information

Atom count

65 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-09-09

Last modified at

2022-03-04

Status

Released

Obsoleted

Not Assigned