Chemical Components in the PDB

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38O : Summary

Code

38O

One-letter code

X

Molecule name

4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2(1H)-one

Synonyms

Dovitinib

Systematic names

ProgramVersionName
ACDLabs 12.01 4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2(1H)-one
OpenEye OEToolkits 1.9.2 4-azanyl-5-fluoranyl-3-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one

Formula

C21 H21 F N6 O

Formal charge

0

Molecular weight

392.429 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cccc2c1C(N)=C(C(=O)N2)c4nc5cc(N3CCN(C)CC3)ccc5n4
SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc3[nH]c(nc3c2)C4=C(N)c5c(F)cccc5NC4=O
SMILES OpenEye OEToolkits 1.9.2 CN1CCN(CC1)c2ccc3c(c2)nc([nH]3)C4=C(c5c(cccc5F)NC4=O)N
Canonical SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc3[nH]c(nc3c2)C4=C(N)c5c(F)cccc5NC4=O
Canonical SMILES OpenEye OEToolkits 1.9.2 CN1CCN(CC1)c2ccc3c(c2)nc([nH]3)C4=C(c5c(cccc5F)NC4=O)N

IUPAC InChI

InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29)

IUPAC InChI key

PIQCTGMSNWUMAF-UHFFFAOYSA-N
38O

wwPDB Information

Atom count

50 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-09

Last modified at

2014-09-19

Status

Released

Obsoleted

Not Assigned