BioLiP

PDB

BioLiP

PDB CCD ID:

CZA

Number of entries in BioLiP:

Chemical formula:

C20 H20 N2 O3

InChI:

InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,25H,7H2,1-3H3/t12-,16+,17+/m1/s1

InChIKey:

RLOAZVAJNNPPDI-DQYPLSBCSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C4C(C(=O)C)=C(O)N5C(C3Cc2c1c(cnc1ccc2)C3C45)(C)C
CACTVS 3.341	CC(=O)C1=C(O)N2[C@@H]([C@@H]3[C@@H](Cc4cccc5[nH]cc3c45)C2(C)C)C1=O
CACTVS 3.341	CC(=O)C1=C(O)N2[CH]([CH]3[CH](Cc4cccc5[nH]cc3c45)C2(C)C)C1=O
OpenEye OEToolkits 1.5.0	CC(=O)C1=C(N2C(C1=O)C3c4c[nH]c5c4c(ccc5)CC3C2(C)C)O
OpenEye OEToolkits 1.5.0	CC(=O)C1=C(N2[C@H](C1=O)[C@H]3c4c[nH]c5c4c(ccc5)C[C@H]3C2(C)C)O

Name:

(6AR,11AS,11BR)-10-ACETYL-9-HYDROXY-7,7-DIMETHYL-2,6,6A,7,11A,11B-HEXAHYDRO-11H-PYRROLO[1',2':2,3]ISOINDOLO[4,5,6-CD]INDOL-11-ONE

ChEMBL:

CHEMBL260580

DrugBank:

DB07604

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).