SEQ2FUN

BioLiP

PDB CCD ID: NMT
Number of entries in BioLiP: 0
Chemical formula: C12 H20 N3 O10 P
InChI: InChI=1S/C12H20N3O10P/c1-5-3-15(11(18)14-9(5)17)10-8(25-12(19)13-2)7(16)6(24-10)4-23-26(20,21)22/h3,6-8,10,12-13,16,19H,4H2,1-2H3,(H,14,17,18)(H2,20,21,22)/t6-,7-,8-,10-,12+/m1/s1
InChIKey: NBDRJSHPMIOFTH-REKNECKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)OC(NC)O
CACTVS 3.341CN[CH](O)O[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=C(C)C(=O)NC2=O
CACTVS 3.341CN[C@@H](O)O[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=O
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)OC(NC)O
ACDLabs 10.04O=C1NC(=O)N(C=C1C)C2OC(C(O)C2OC(O)NC)COP(=O)(O)O
Name:1-(O2-(METHYLCARBAMOYL)-O5-HYDROXYPHOSPHINYL-BETA-D-RIBOFURANOSYL)THYMINE
ZINC: ZINC000098209235
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).