BioLiP

PDB

BioLiP

PDB CCD ID:

A1IZ4

Number of entries in BioLiP:

Chemical formula:

C30 H27 Cl N6 O3

InChI:

InChI=1S/C30H27ClN6O3/c31-25-7-6-23-26(34-25)35-29(40-23)37-14-12-36(13-15-37)28(38)18-4-5-22-24(16-18)39-27(33-22)20-17-32-11-8-21(20)30(9-10-30)19-2-1-3-19/h4-8,11,16-17,19H,1-3,9-10,12-15H2

InChIKey:

MXJHPFWCVCDTIM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1C(=O)N3CCN(CC3)c4nc5c(o4)ccc(n5)Cl)oc(n2)c6cnccc6C7(CC7)C8CCC8
CACTVS 3.385	Clc1ccc2oc(nc2n1)N3CCN(CC3)C(=O)c4ccc5nc(oc5c4)c6cnccc6C7(CC7)C8CCC8

Name:

[4-(5-chloranyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[2-[4-(1-cyclobutylcyclopropyl)pyridin-3-yl]-1,3-benzoxazol-6-yl]methanone

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).