Chemical Components in the PDB

pdbe.org/chem
spacer

CWB : Summary

Code

CWB

One-letter code

X

Molecule name

1-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide

Synonyms

GRANISETRON

Systematic names

ProgramVersionName
ACDLabs 12.01 1-methyl-N-[(3-endo)-9-methyl-9-azabicyclo[3.3.1]non-3-yl]-1H-indazole-3-carboxamide
OpenEye OEToolkits 1.9.2 1-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide

Formula

C18 H24 N4 O

Formal charge

0

Molecular weight

312.409 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c2nn(c1ccccc12)C)NC4CC3N(C)C(CCC3)C4
SMILES CACTVS 3.385 CN1[CH]2CCC[CH]1CC(C2)NC(=O)c3nn(C)c4ccccc34
SMILES OpenEye OEToolkits 1.9.2 Cn1c2ccccc2c(n1)C(=O)NC3CC4CCCC(C3)N4C
Canonical SMILES CACTVS 3.385 CN1[C@@H]2CCC[C@H]1CC(C2)NC(=O)c3nn(C)c4ccccc34
Canonical SMILES OpenEye OEToolkits 1.9.2 Cn1c2ccccc2c(n1)C(=O)NC3C[C@H]4CCC[C@@H](C3)N4C

IUPAC InChI

InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12-,13+,14-

IUPAC InChI key

MFWNKCLOYSRHCJ-BTTYYORXSA-N
CWB

wwPDB Information

Atom count

47 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-09

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned