BioLiP

PDB

BioLiP

PDB CCD ID:

KYP

Number of entries in BioLiP:

Chemical formula:

C25 H23 N5 O4

InChI:

InChI=1S/C25H23N5O4/c26-23(32)19-4-1-3-18-21(31)20(34-22(18)19)15-16-5-7-17(8-6-16)24(33)29-11-13-30(14-12-29)25-27-9-2-10-28-25/h1-10,31H,11-15H2,(H2,26,32)

InChIKey:

IJBHYCMXWUDWRG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(c(oc2c(c1)C(=O)N)Cc3ccc(cc3)C(=O)N4CCN(CC4)c5ncccn5)O
CACTVS 3.385	NC(=O)c1cccc2c(O)c(Cc3ccc(cc3)C(=O)N4CCN(CC4)c5ncccn5)oc12
ACDLabs 12.01	O=C(c1ccc(cc1)Cc2oc3c(cccc3c2O)C(=O)N)N4CCN(CC4)c5ncccn5

Name:

3-hydroxy-2-({4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]phenyl}methyl)-1-benzofuran-7-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).