BioLiP

PDB

BioLiP

PDB CCD ID:

68Z

Number of entries in BioLiP:

Chemical formula:

C11 H16 N5 O7 P

InChI:

InChI=1S/C11H16N5O7P/c12-10-14-8-7(9(18)15-10)13-11(19)16(8)5-1-4(6(17)2-5)3-23-24(20,21)22/h4-6,17H,1-3H2,(H,13,19)(H2,20,21,22)(H3,12,14,15,18)/t4-,5-,6+/m1/s1

InChIKey:

BSPDUIDJPVHVQJ-PBXRRBTRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC1=NC2=C(NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)C3)C(=O)N1
CACTVS 3.385	NC1=NC2=C(NC(=O)N2[CH]3C[CH](O)[CH](CO[P](O)(O)=O)C3)C(=O)N1
OpenEye OEToolkits 1.9.2	C1C(CC(C1COP(=O)(O)O)O)N2C3=C(C(=O)NC(=N3)N)NC2=O
ACDLabs 12.01	O=P(O)(O)OCC3CC(N2C=1N=C(NC(=O)C=1NC2=O)N)CC3O
OpenEye OEToolkits 1.9.2	C1[C@H](C[C@@H]([C@H]1COP(=O)(O)O)O)N2C3=C(C(=O)NC(=N3)N)NC2=O

Name:

1R,2S,4R)-4-[2-azanyl-6,8-bis(oxidanylidene)-1,7-dihydropurin-9-yl]-2-oxidanyl-cyclopentyl]methyl dihydrogen phosphate

ZINC:

ZINC000098208538

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).