BioLiP

PDB

BioLiP

PDB CCD ID:

VIN

Number of entries in BioLiP:

Chemical formula:

C27 H24 N2 O3

InChI:

InChI=1S/C27H24N2O3/c1-15(2)32-17-8-10-18-16(13-17)7-9-20-23(18)25-21(14-28-27(25)31)24-19-5-3-4-6-22(19)29(11-12-30)26(20)24/h3-6,8,10,13-15,30H,7,9,11-12H2,1-2H3

InChIKey:

FGKKIHITEICGMN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)Oc1ccc-2c(c1)CCc3c2c4c(c5c3n(c6c5cccc6)CCO)C=NC4=O
ACDLabs 10.04	O=C6N=Cc5c6c2c1c(cc(OC(C)C)cc1)CCc2c4c5c3ccccc3n4CCO
CACTVS 3.341	CC(C)Oc1ccc2c(CCc3c4n(CCO)c5ccccc5c4c6C=NC(=O)c6c23)c1

Name:

12-(2-hydroxyethyl)-2-(1-methylethoxy)-13,14-dihydronaphtho[2,1-a]pyrrolo[3,4-c]carbazol-5(12H)-one

DrugBank:

DB08703

ZINC:

ZINC000039143289

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).