BioLiP

PDB

BioLiP

PDB CCD ID:

4O3

Number of entries in BioLiP:

Chemical formula:

C20 H16 F N3 O2

InChI:

InChI=1S/C20H16FN3O2/c21-13-7-5-12(6-8-13)10-23-16-4-2-1-3-14(16)15-9-17-19(25)22-20(26)24(17)11-18(15)23/h1-8,17H,9-11H2,(H,22,25,26)/t17-/m0/s1

InChIKey:

LRGAZQBFSHLAGN-KRWDZBQOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1ccc2c(c1)c3c(n2Cc4ccc(cc4)F)CN5[C@@H](C3)C(=O)NC5=O
CACTVS 3.385	Fc1ccc(Cn2c3CN4[C@@H](Cc3c5ccccc25)C(=O)NC4=O)cc1
ACDLabs 12.01	C2N5C(=O)NC(=O)C5Cc3c1ccccc1n(c23)Cc4ccc(cc4)F
OpenEye OEToolkits 1.9.2	c1ccc2c(c1)c3c(n2Cc4ccc(cc4)F)CN5C(C3)C(=O)NC5=O
CACTVS 3.385	Fc1ccc(Cn2c3CN4[CH](Cc3c5ccccc25)C(=O)NC4=O)cc1

Name:

(11aS)-6-(4-fluorobenzyl)-5,6,11,11a-tetrahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indole-1,3(2H)-dione

ZINC:

ZINC000263620716

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).