BioLiP

PDB

BioLiP

PDB CCD ID:

A1H76

Number of entries in BioLiP:

Chemical formula:

C24 H19 F N4 O2

InChI:

InChI=1S/C24H19FN4O2/c25-16-9-7-15(8-10-16)13-27-23(30)22-18-4-1-2-5-19(18)24(31)29(22)14-17-12-21-20(28-17)6-3-11-26-21/h1-12,22,28H,13-14H2,(H,27,30)/t22-/m0/s1

InChIKey:

YXPLZOYUGUVWOT-QFIPXVFZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)C(N(C2=O)Cc3cc4c([nH]3)cccn4)C(=O)NCc5ccc(cc5)F
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)[C@H](N(C2=O)Cc3cc4c([nH]3)cccn4)C(=O)NCc5ccc(cc5)F
CACTVS 3.385	Fc1ccc(CNC(=O)[C@H]2N(Cc3[nH]c4cccnc4c3)C(=O)c5ccccc25)cc1
CACTVS 3.385	Fc1ccc(CNC(=O)[CH]2N(Cc3[nH]c4cccnc4c3)C(=O)c5ccccc25)cc1

Name:

(1~{S})-~{N}-[(4-fluorophenyl)methyl]-3-oxidanylidene-2-(1~{H}-pyrrolo[3,2-b]pyridin-2-ylmethyl)-1~{H}-isoindole-1-carboxamide

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).