BioLiP

PDB

BioLiP

PDB CCD ID:

DOI

Number of entries in BioLiP:

Chemical formula:

C10 H14 N4 O10 P2

InChI:

InChI=1S/C10H14N4O10P2/c15-5-1-7(23-6(5)2-22-25(16,17)18)14-4-13-8-9(14)11-3-12-10(8)24-26(19,20)21/h3-7,15H,1-2H2,(H2,16,17,18)(H2,19,20,21)/t5-,6+,7+/m0/s1

InChIKey:

GEECATYOCBMMIR-RRKCRQDMSA-N

SMILES:

Software	SMILES
CACTVS 3.341	O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(O[P](O)(O)=O)ncnc23
OpenEye OEToolkits 1.5.0	c1nc2c(c(n1)OP(=O)(O)O)ncn2C3CC(C(O3)COP(=O)(O)O)O
OpenEye OEToolkits 1.5.0	c1nc2c(c(n1)OP(=O)(O)O)ncn2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O
CACTVS 3.341	O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(O[P](O)(O)=O)ncnc23
ACDLabs 10.04	O=P(O)(O)Oc3ncnc1c3ncn1C2OC(C(O)C2)COP(=O)(O)O

Name:

9-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-6-(PHOSPHONOOXY)-9H-PURINE;
2'-DEOXY-IMP

ZINC:

ZINC000016051930

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).