BioLiP

PDB

BioLiP

PDB CCD ID:

QTP

Number of entries in BioLiP:

Chemical formula:

C12 H18 N3 O12 P3

InChI:

InChI=1S/C12H18N3O12P3/c1-7-2-3-13-12-11(7)14-6-15(12)10-4-8(16)9(25-10)5-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,6,8-10,16H,4-5H2,1H3,(H,20,21)(H,22,23)(H2,17,18,19)/t8-,9+,10+/m0/s1

InChIKey:

LSFMZRZQGVHWHK-IVZWLZJFSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ccnc12)C)CC3O
OpenEye OEToolkits 1.7.6	Cc1ccnc2c1ncn2C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
OpenEye OEToolkits 1.7.6	Cc1ccnc2c1ncn2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
CACTVS 3.370	Cc1ccnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
CACTVS 3.370	Cc1ccnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3

Name:

3-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-7-methyl-3H-imidazo[4,5-b]pyridine

ZINC:

ZINC000098209339

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).