BioLiP

PDB

BioLiP

PDB CCD ID:

DF1

Number of entries in BioLiP:

Chemical formula:

C21 H20 N4 O

InChI:

InChI=1S/C21H20N4O/c1-14(26)12-22-20-18-17(15-8-4-2-5-9-15)19(16-10-6-3-7-11-16)25-21(18)24-13-23-20/h2-11,13-14,26H,12H2,1H3,(H2,22,23,24,25)/t14-/m1/s1

InChIKey:

VBASHTSSQNDDAS-CQSZACIVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C[C@H](CNc1c2c(c([nH]c2ncn1)c3ccccc3)c4ccccc4)O
OpenEye OEToolkits 1.5.0	CC(CNc1c2c(c([nH]c2ncn1)c3ccccc3)c4ccccc4)O
CACTVS 3.341	C[C@@H](O)CNc1ncnc2[nH]c(c3ccccc3)c(c4ccccc4)c12
CACTVS 3.341	C[CH](O)CNc1ncnc2[nH]c(c3ccccc3)c(c4ccccc4)c12
ACDLabs 10.04	n1c3c(c(nc1)NCC(O)C)c(c(c2ccccc2)n3)c4ccccc4

Name:

(2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)AMINO]PROPAN-2-OL

DrugBank:

DB07647

ZINC:

ZINC000006416413

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).