BioLiP

PDB

BioLiP

PDB CCD ID:

UX0

Number of entries in BioLiP:

Chemical formula:

C15 H19 N3 O4

InChI:

InChI=1S/C15H19N3O4/c1-22-11-4-2-3-9-12(11)15(17-7-16-9)18-10-5-8(6-19)13(20)14(10)21/h2-4,7-8,10,13-14,19-21H,5-6H2,1H3,(H,16,17,18)/t8-,10-,13-,14+/m1/s1

InChIKey:

VWYRWNYOVVVFRV-NKBRHBOISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	COc1cccc2c1c(ncn2)NC3CC(C(C3O)O)CO
CACTVS 3.385	COc1cccc2ncnc(N[CH]3C[CH](CO)[CH](O)[CH]3O)c12
CACTVS 3.385	COc1cccc2ncnc(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c12
OpenEye OEToolkits 1.7.6	COc1cccc2c1c(ncn2)N[C@@H]3C[C@@H]([C@H]([C@H]3O)O)CO

Name:

(1S,2R,3R,5R)-3-(HYDROXYMETHYL)-5-((5-METHOXYQUINAZOLIN-4-YL)AMINO)CYCLOPENTANE-1,2-DIOL

ZINC:

ZINC000584905715

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).