BioLiP

PDB

BioLiP

PDB CCD ID:

FZA

Number of entries in BioLiP:

Chemical formula:

C21 H21 N3 O3

InChI:

InChI=1S/C21H21N3O3/c1-23-14-7-5-9-16(27-3)18(14)21(25)24-11-10-12-17-13(22-19(12)20(23)24)6-4-8-15(17)26-2/h4-9,20,22H,10-11H2,1-3H3/t20-/m0/s1

InChIKey:

FFAIVCGLKMKWII-FQEVSTJZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN1c2cccc(c2C(=O)N3[C@H]1c4c(c5c([nH]4)cccc5OC)CC3)OC
OpenEye OEToolkits 2.0.6	CN1c2cccc(c2C(=O)N3C1c4c(c5c([nH]4)cccc5OC)CC3)OC
ACDLabs 12.01	c1ccc5c(c1OC)C(N4C(c2c(c3c(n2)cccc3OC)CC4)N5C)=O
CACTVS 3.385	COc1cccc2[nH]c3[C@H]4N(C)c5cccc(OC)c5C(=O)N4CCc3c12
CACTVS 3.385	COc1cccc2[nH]c3[CH]4N(C)c5cccc(OC)c5C(=O)N4CCc3c12

Name:

(13bS)-4,9-dimethoxy-14-methyl-8,13,13b,14-tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one

ChEMBL:

CHEMBL4794748

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).