BioLiP

PDB

BioLiP

PDB CCD ID:

4LD

Number of entries in BioLiP:

Chemical formula:

C24 H23 N5 O2

InChI:

InChI=1S/C24H23N5O2/c1-11-21(23(28-27-11)14-5-6-14)24-22-15-10-19(30-4)16(20-12(2)29-31-13(20)3)9-18(15)26-17(22)7-8-25-24/h7-10,14,26H,5-6H2,1-4H3,(H,27,28)

InChIKey:

WHDUHJYPRJXLGF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc2c([nH]c3ccnc(c4c(C)[nH]nc4C5CC5)c23)cc1c6c(C)onc6C
ACDLabs 12.01	COc4cc2c1c(nccc1nc2cc4c3c(C)onc3C)c5c(nnc5C6CC6)C
OpenEye OEToolkits 1.9.2	Cc1c(c(n[nH]1)C2CC2)c3c4c(ccn3)[nH]c5c4cc(c(c5)c6c(noc6C)C)OC

Name:

1-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indole

ChEMBL:

CHEMBL3581661

ZINC:

ZINC000212275034

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).