BioLiP

PDB

BioLiP

PDB CCD ID:

5P7

Number of entries in BioLiP:

Chemical formula:

C14 H17 N3 O3

InChI:

InChI=1S/C14H17N3O3/c18-6-8-5-11(13(20)12(8)19)17-14-9-3-1-2-4-10(9)15-7-16-14/h1-4,7-8,11-13,18-20H,5-6H2,(H,15,16,17)/t8-,11-,12-,13+/m1/s1

InChIKey:

CXHFBVLYDOBWST-STRQVWJDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC[C@H]1C[C@@H](Nc2ncnc3ccccc23)[C@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)c(ncn2)N[C@@H]3C[C@@H]([C@H]([C@H]3O)O)CO
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)c(ncn2)NC3CC(C(C3O)O)CO
CACTVS 3.385	OC[CH]1C[CH](Nc2ncnc3ccccc23)[CH](O)[CH]1O

Name:

(1S,2R,3R,5R)-3-(hydroxymethyl)-5-(quinazolin-4-ylamino)cyclopentane-1,2-diol

ZINC:

ZINC000584904772

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).