BioLiP

PDB

BioLiP

PDB CCD ID:

WAC

Number of entries in BioLiP:

Chemical formula:

C21 H29 N3 O3 S

InChI:

InChI=1S/C21H29N3O3S/c1-15(2)28(26,27)22-11-7-13-24-17-9-4-3-8-16(17)20-19(25)14-23-12-6-5-10-18(23)21(20)24/h3-4,8-9,15,18,22H,5-7,10-14H2,1-2H3/t18-/m0/s1

InChIKey:

LICJTIDRHJECTD-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	CC(C)S(=O)(=O)NCCCn1c2ccccc2c3c1C4CCCCN4CC3=O
CACTVS 3.352	CC(C)[S](=O)(=O)NCCCn1c2ccccc2c3C(=O)CN4CCCC[CH]4c13
CACTVS 3.352	CC(C)[S](=O)(=O)NCCCn1c2ccccc2c3C(=O)CN4CCCC[C@H]4c13
OpenEye OEToolkits 1.6.1	CC(C)S(=O)(=O)NCCCn1c2ccccc2c3c1[C@@H]4CCCC[N@]4CC3=O

Name:

N-{3-[(12bS)-7-oxo-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-12(2H)-yl]propyl}propane-2-sulfonamide

DrugBank:

DB01967

ZINC:

ZINC000016051423

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).