BioLiP

PDB

BioLiP

PDB CCD ID:

C6G

Number of entries in BioLiP:

Chemical formula:

C12 H16 N5 O9 P

InChI:

InChI=1S/C12H16N5O9P/c13-12-15-10-9(11(16-12)24-3-8(19)20)14-4-17(10)7-1-5(18)6(26-7)2-25-27(21,22)23/h4-7,18H,1-3H2,(H,19,20)(H2,13,15,16)(H2,21,22,23)/t5-,6+,7+/m0/s1

InChIKey:

HZVGFAJHLDXTMX-RRKCRQDMSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Nc1nc(OCC(O)=O)c2ncn([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)c2n1
ACDLabs 12.01	O=C(O)COc3nc(nc1c3ncn1C2OC(C(O)C2)COP(=O)(O)O)N
CACTVS 3.370	Nc1nc(OCC(O)=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c2n1
OpenEye OEToolkits 1.7.6	c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)nc(nc2OCC(=O)O)N
OpenEye OEToolkits 1.7.6	c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)nc(nc2OCC(=O)O)N

Name:

6-(carboxymethoxy)-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-2-amine

ZINC:

ZINC000098208727

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).