BioLiP

PDB

BioLiP

PDB CCD ID:

JXV

Number of entries in BioLiP:

Chemical formula:

C20 H19 N3 O3

InChI:

InChI=1S/C20H19N3O3/c24-17(14-4-2-1-3-5-14)12-21-20-11-16(22-13-23-20)15-6-7-18-19(10-15)26-9-8-25-18/h1-7,10-11,13,17,24H,8-9,12H2,(H,21,22,23)/t17-/m0/s1

InChIKey:

GLHLIDXOLIDWKE-KRWDZBQOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)C(CNc2cc(ncn2)c3ccc4c(c3)OCCO4)O
CACTVS 3.385	O[C@@H](CNc1cc(ncn1)c2ccc3OCCOc3c2)c4ccccc4
CACTVS 3.385	O[CH](CNc1cc(ncn1)c2ccc3OCCOc3c2)c4ccccc4
ACDLabs 12.01	c1(ccc2c(c1)OCCO2)c3cc(ncn3)NCC(O)c4ccccc4
OpenEye OEToolkits 2.0.6	c1ccc(cc1)[C@H](CNc2cc(ncn2)c3ccc4c(c3)OCCO4)O

Name:

(1R)-2-{[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino}-1-phenylethan-1-ol

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).