BioLiP

PDB

BioLiP

PDB CCD ID:

IZN

Number of entries in BioLiP:

Chemical formula:

C16 H21 N O3

InChI:

InChI=1S/C16H21NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2,13H,3-10H2,1H3/t13-,16-/m0/s1

InChIKey:

ALSKYCOJJPXPFS-BBRMVZONSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CO[CH]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C]23C1
OpenEye OEToolkits 1.9.2	CO[C@H]1CC=C2CCN3[C@]2(C1)C4=C(CC3)COC(=O)C4
OpenEye OEToolkits 1.9.2	COC1CC=C2CCN3C2(C1)C4=C(CC3)COC(=O)C4
CACTVS 3.385	CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
ACDLabs 12.01	O=C1OCC3=C(C1)C42C(=CCC(OC)C2)CCN4CC3

Name:

(4bS,6S)-6-methoxy-1,4,6,7,9,10,12,13-octahydro-3H,5H-pyrano[4',3':3,4]pyrido[2,1-i]indol-3-one;
(2S,13bS)-2-Methoxy-2,3,5,6,8,9,10,13-octahydro-1H,12H-benzo[i]pyrano[3,4-g]indolizin-12-one

ChEMBL:

CHEMBL293950

ZINC:

ZINC000053098482

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).