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BioLiP

PDB CCD ID: TC1
Number of entries in BioLiP: 0
Chemical formula: C15 H16 N3 O7 P S
InChI: InChI=1S/C15H16N3O7PS/c19-9-5-13(25-10(9)7-24-26(21,22)23)18-6-12-14(17-15(18)20)16-8-3-1-2-4-11(8)27-12/h1-4,6,9-10,13,19H,5,7H2,(H,16,17,20)(H2,21,22,23)/t9-,10+,13+/m0/s1
InChIKey: JXJOUUOATWCAOY-OPQQBVKSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)NC3=NC(=O)N(C=C3S2)[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O
CACTVS 3.341O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C3Sc4ccccc4NC3=NC2=O
CACTVS 3.341O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C3Sc4ccccc4NC3=NC2=O
ACDLabs 10.04O=P(O)(O)OCC4OC(N2C(=O)N=C1Nc3c(SC1=C2)cccc3)CC4O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)NC3=NC(=O)N(C=C3S2)C4CC(C(O4)COP(=O)(O)O)O
Name:3-(5-PHOSPHO-2-DEOXY-BETA-D-RIBOFURANOSYL)-2-OXO-1,3-DIAZA-PHENOTHIAZINE
ZINC: ZINC000058632546
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).
  • 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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