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BioLiP

PDB CCD ID: NMS
Number of entries in BioLiP: 0
Chemical formula: C13 H20 N3 O10 P
InChI: InChI=1S/C13H20N3O10P/c1-6-3-16(13(20)15-11(6)19)12-10(24-5-8(17)14-2)9(18)7(26-12)4-25-27(21,22)23/h3,7,9-10,12,18H,4-5H2,1-2H3,(H,14,17)(H,15,19,20)(H2,21,22,23)/t7-,9-,10-,12-/m1/s1
InChIKey: PQERMMDCFWNASH-UGKPPGOTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)OCC(=O)NC
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)OCC(=O)NC
CACTVS 3.341CNC(=O)CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=C(C)C(=O)NC2=O
CACTVS 3.341CNC(=O)CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=O
ACDLabs 10.04O=C1NC(=O)N(C=C1C)C2OC(C(O)C2OCC(=O)NC)COP(=O)(O)O
Name:1-(O2-(2-METHYLAMINO-2-OXO-ETHYL)-O5-HYDROXYPHOSPHINYL-BETA-D-RIBOFURANOSYL)THYMINE
ZINC: ZINC000058638726
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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