BioLiP

PDB

BioLiP

PDB CCD ID:

AKI

Number of entries in BioLiP:

Chemical formula:

C33 H27 N5 O2

InChI:

InChI=1S/C33H27N5O2/c39-33(37-26-14-8-3-9-15-26)38-27-18-16-23(17-19-27)20-21-34-31-29-28(24-10-4-1-5-11-24)30(25-12-6-2-7-13-25)40-32(29)36-22-35-31/h1-19,22H,20-21H2,(H,34,35,36)(H2,37,38,39)

InChIKey:

SPKHBKVYERIGTO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NCCc5ccc(cc5)NC(=O)Nc6ccccc6
ACDLabs 12.01	O=C(Nc1ccccc1)Nc2ccc(cc2)CCNc3ncnc4oc(c(c34)c5ccccc5)c6ccccc6
CACTVS 3.370	O=C(Nc1ccccc1)Nc2ccc(CCNc3ncnc4oc(c5ccccc5)c(c6ccccc6)c34)cc2

Name:

1-(4-{2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea

ChEMBL:

CHEMBL1173731

ZINC:

ZINC000053314688

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).