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BioLiP

PDB CCD ID: DBI
Number of entries in BioLiP: 1
Chemical formula: C14 H19 N2 O7 P
InChI: InChI=1S/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-12(18)13(11(5-17)22-14)23-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/t11-,12-,13-,14+/m1/s1
InChIKey: JIABVZWSYKDHDJ-SYQHCUMBSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OC3C(OC(n2cnc1cc(c(cc12)C)C)C3O)CO
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)(O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)n(cn2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)O
CACTVS 3.341Cc1cc2ncn([C@H]3O[C@H](CO)[C@@H](O[P](O)(O)=O)[C@H]3O)c2cc1C
CACTVS 3.341Cc1cc2ncn([CH]3O[CH](CO)[CH](O[P](O)(O)=O)[CH]3O)c2cc1C
Name:PHOSPHORIC ACID MONO-[5-(5,6-DIMETHYL-BENZOIMIDAZOL-1-YL)-4-HYDROXY-2-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-YL] ESTER;
DIMETHYLBENZIMIDAZOLE-NUCLEOTIDE
ZINC: ZINC000005930818
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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