BioLiP

PDB

BioLiP

PDB CCD ID:

MZU

Number of entries in BioLiP:

Chemical formula:

C9 H14 N3 O9 P

InChI:

InChI=1S/C9H14N3O9P/c10-3-4(11-12-5(3)9(15)16)8-7(14)6(13)2(21-8)1-20-22(17,18)19/h2,6-8,13-14H,1,10H2,(H,11,12)(H,15,16)(H2,17,18,19)/t2-,6-,7-,8+/m1/s1

InChIKey:

KFBPDQGSYVBBLS-UOQNBVRUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C(C1C(C(C(O1)c2c(c([nH]n2)C(=O)O)N)O)O)OP(=O)(O)O
CACTVS 3.385	Nc1c([nH]nc1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(O)=O
CACTVS 3.385	Nc1c([nH]nc1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(O)=O
OpenEye OEToolkits 2.0.7	C([C@@H]1[C@H]([C@H]([C@@H](O1)c2c(c([nH]n2)C(=O)O)N)O)O)OP(=O)(O)O

Name:

4-azanyl-3-[(2~{S},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-1~{H}-pyrazole-5-carboxylic acid

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).