BioLiP

PDB

BioLiP

PDB CCD ID:

A1BBA

Number of entries in BioLiP:

Chemical formula:

C14 H18 N3 O7 P

InChI:

InChI=1S/C14H18N3O7P/c1-6-2-7(3-8-12(6)16-14(15)17-13(8)19)10-4-9(18)11(24-10)5-23-25(20,21)22/h2-3,9-11,18H,4-5H2,1H3,(H2,20,21,22)(H3,15,16,17,19)/t9-,10+,11+/m0/s1

InChIKey:

QUXDYBVOKGOJDY-HBNTYKKESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(cc2c1N=C(NC2=O)N)C3CC(C(O3)COP(=O)(O)O)O
OpenEye OEToolkits 2.0.7	Cc1cc(cc2c1N=C(NC2=O)N)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O
CACTVS 3.385	Cc1cc(cc2C(=O)NC(=Nc12)N)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3
CACTVS 3.385	Cc1cc(cc2C(=O)NC(=Nc12)N)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3
ACDLabs 14.52	OP(=O)(O)OCC1OC(CC1O)c1cc(C)c2N=C(N)NC(=O)c2c1

Name:

(1R)-1-(2-amino-8-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)-1,4-anhydro-2-deoxy-5-O-phosphono-D-erythro-pentitol

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).