Chemical Components in the PDB

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937 : Summary

Code

937

One-letter code

X

Molecule name

1-(2-HYDROXYETHYL)-8-[[5-(4-METHYLPIPERAZIN-1-YL)-2-(TRIFLUOROMETHOXY)PHENYL]AMINO]-4,5-DIHYDROPYRIMIDO[5,4-G]INDAZOLE-3-CARBOXAMIDE

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 1-(2-hydroxyethyl)-8-[[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]amino]-4,5-dihydropyrimido[5,4-g]indazole-3-carboxamide

Formula

C24 H27 F3 N8 O3

Formal charge

0

Molecular weight

532.518 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 CN1CCN(CC1)c2ccc(OC(F)(F)F)c(Nc3ncc4CCc5c(nn(CCO)c5c4n3)C(N)=O)c2
SMILES OpenEye OEToolkits 1.6.1 CN1CCN(CC1)c2ccc(c(c2)Nc3ncc4c(n3)-c5c(c(nn5CCO)C(=O)N)CC4)OC(F)(F)F
Canonical SMILES CACTVS 3.352 CN1CCN(CC1)c2ccc(OC(F)(F)F)c(Nc3ncc4CCc5c(nn(CCO)c5c4n3)C(N)=O)c2
Canonical SMILES OpenEye OEToolkits 1.6.1 CN1CCN(CC1)c2ccc(c(c2)Nc3ncc4c(n3)-c5c(c(nn5CCO)C(=O)N)CC4)OC(F)(F)F

IUPAC InChI

InChI=1S/C24H27F3N8O3/c1-33-6-8-34(9-7-33)15-3-5-18(38-24(25,26)27)17(12-15)30-23-29-13-14-2-4-16-20(22(28)37)32-35(10-11-36)21(16)19(14)31-23/h3,5,12-13,36H,2,4,6-11H2,1H3,(H2,28,37)(H,29,30,31)

IUPAC InChI key

QHLVBNKYJGBCQJ-UHFFFAOYSA-N
937

wwPDB Information

Atom count

65 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned