BioLiP

PDB

BioLiP

PDB CCD ID:

DF2

Number of entries in BioLiP:

Chemical formula:

C21 H20 N4 O2

InChI:

InChI=1S/C21H20N4O2/c26-12-16(27)11-22-20-18-17(14-7-3-1-4-8-14)19(15-9-5-2-6-10-15)25-21(18)24-13-23-20/h1-10,13,16,26-27H,11-12H2,(H2,22,23,24,25)/t16-/m1/s1

InChIKey:

TWEONIHFGKSPLC-MRXNPFEDSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC[C@H](O)CNc1ncnc2[nH]c(c3ccccc3)c(c4ccccc4)c12
OpenEye OEToolkits 1.5.0	c1ccc(cc1)c2c3c([nH]c2c4ccccc4)ncnc3NCC(CO)O
CACTVS 3.341	OC[CH](O)CNc1ncnc2[nH]c(c3ccccc3)c(c4ccccc4)c12
ACDLabs 10.04	n1c3c(c(nc1)NCC(O)CO)c(c(c2ccccc2)n3)c4ccccc4
OpenEye OEToolkits 1.5.0	c1ccc(cc1)c2c3c([nH]c2c4ccccc4)ncnc3NC[C@H](CO)O

Name:

(2R)-3-{[(4Z)-5,6-DIPHENYL-6,7-DIHYDRO-4H-PYRROLO[2,3-D]PYRIMIDIN-4-YLIDENE]AMINO}PROPANE-1,2-DIOL

DrugBank:

DB07648

ZINC:

ZINC000006475920

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).