SEQ2FUN

BioLiP

PDB CCD ID: A1IZY
Number of entries in BioLiP: 1
Chemical formula: C28 H25 Cl N6 O3
InChI: InChI=1S/C28H25ClN6O3/c29-24-8-7-22-25(32-24)33-28(38-22)35-13-11-34(12-14-35)27(36)18-5-6-21-23(15-18)37-26(31-21)20-16-30-10-9-19(20)17-3-1-2-4-17/h5-10,15-17H,1-4,11-14H2
InChIKey: RKCIAPWMPDOONC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1ccc2oc(nc2n1)N3CCN(CC3)C(=O)c4ccc5nc(oc5c4)c6cnccc6C7CCCC7
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(=O)N3CCN(CC3)c4nc5c(o4)ccc(n5)Cl)oc(n2)c6cnccc6C7CCCC7
Name:[4-(5-chloranyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[2-(4-cyclopentylpyridin-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).