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BioLiP

PDB CCD ID: IZN
Number of entries in BioLiP: 20
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:
SoftwareSMILES
CACTVS 3.385CO[CH]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C]23C1
OpenEye OEToolkits 1.9.2CO[C@H]1CC=C2CCN3[C@]2(C1)C4=C(CC3)COC(=O)C4
OpenEye OEToolkits 1.9.2COC1CC=C2CCN3C2(C1)C4=C(CC3)COC(=O)C4
CACTVS 3.385CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
ACDLabs 12.01O=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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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