BioLiP

PDB

BioLiP

PDB CCD ID:

CWB

Number of entries in BioLiP:

Chemical formula:

C18 H24 N4 O

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-

InChIKey:

MFWNKCLOYSRHCJ-BTTYYORXSA-N

SMILES:

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

Name:

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

ChEMBL:

CHEMBL1290003

DrugBank:

DB00889

ZINC:

ZINC000100018854

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).