SEQ2FUN

BioLiP

PDB CCD ID: QNX
Number of entries in BioLiP: 4
Chemical formula: C14 H22 N4 O9 P2
InChI: InChI=1S/C14H22N4O9P2/c1-9-14(19)13(10(3-16-9)6-26-28(20,21)22)5-17-12(7-27-29(23,24)25)2-11-4-15-8-18-11/h3-4,8,12,17,19H,2,5-7H2,1H3,(H,15,18)(H2,20,21,22)(H2,23,24,25)/t12-/m0/s1
InChIKey: WJUXYPJSYWWQCX-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CO[P](O)(O)=O)Cc2c[nH]cn2)c1O
OpenEye OEToolkits 3.1.0.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC(Cc2c[nH]cn2)COP(=O)(O)O)O
OpenEye OEToolkits 3.1.0.0Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](Cc2c[nH]cn2)COP(=O)(O)O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CN[C@H](CO[P](O)(O)=O)Cc2c[nH]cn2)c1O
Name:[(2~{S})-3-(1~{H}-imidazol-4-yl)-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]propyl] dihydrogen phosphate
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).