Chemical Components in the PDB

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RPB : Summary

Code

RPB

One-letter code

X

Molecule name

Rucaparib

Systematic names

ProgramVersionName
ACDLabs 12.01 8-fluoro-2-{4-[(methylamino)methyl]phenyl}-1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indol-6-one

Formula

C19 H18 F N3 O

Formal charge

0

Molecular weight

323.364 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc4cc2c1c(nc(c1CCNC2=O)c3ccc(cc3)CNC)c4
SMILES CACTVS 3.385 CNCc1ccc(cc1)c2[nH]c3cc(F)cc4C(=O)NCCc2c34
SMILES OpenEye OEToolkits 1.9.2 CNCc1ccc(cc1)c2c3c4c(cc(cc4[nH]2)F)C(=O)NCC3
Canonical SMILES CACTVS 3.385 CNCc1ccc(cc1)c2[nH]c3cc(F)cc4C(=O)NCCc2c34
Canonical SMILES OpenEye OEToolkits 1.9.2 CNCc1ccc(cc1)c2c3c4c(cc(cc4[nH]2)F)C(=O)NCC3

IUPAC InChI

InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)

IUPAC InChI key

HMABYWSNWIZPAG-UHFFFAOYSA-N
RPB

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-18

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned