BioLiP

PDB

BioLiP

PDB CCD ID:

KJQ

Number of entries in BioLiP:

Chemical formula:

C26 H21 N3 O2

InChI:

InChI=1S/C26H21N3O2/c30-16-21(18-10-4-1-5-11-18)29-25-23-22(19-12-6-2-7-13-19)24(20-14-8-3-9-15-20)31-26(23)28-17-27-25/h1-15,17,21,30H,16H2,(H,27,28,29)/t21-/m1/s1

InChIKey:

CCGBAJCQZPJWCS-OAQYLSRUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NC(CO)c5ccccc5
CACTVS 3.370	OC[CH](Nc1ncnc2oc(c3ccccc3)c(c4ccccc4)c12)c5ccccc5
OpenEye OEToolkits 1.7.6	c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)N[C@H](CO)c5ccccc5
CACTVS 3.370	OC[C@@H](Nc1ncnc2oc(c3ccccc3)c(c4ccccc4)c12)c5ccccc5
ACDLabs 12.01	n1c(c2c(nc1)oc(c2c3ccccc3)c4ccccc4)NC(c5ccccc5)CO

Name:

(2S)-2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]-2-phenylethanol

ChEMBL:

CHEMBL1172781

ZINC:

ZINC000013646297

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).