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BioLiP

PDB CCD ID: U4V
Number of entries in BioLiP: 1
Chemical formula: C19 H23 N7 O6 S
InChI: InChI=1S/C19H23N7O6S/c1-11-8-25(19(29)22-18(11)28)17-6-15(16(10-27)32-17)26-9-13(23-24-26)7-21-12-2-4-14(5-3-12)33(20,30)31/h2-5,8-9,15-17,21,27H,6-7,10H2,1H3,(H2,20,30,31)(H,22,28,29)/t15-,16+,17+/m0/s1
InChIKey: JHJCKCYGIJXIQG-GVDBMIGSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)n3cc(nn3)CNc4ccc(cc4)S(=O)(=O)N
CACTVS 3.385CC1=CN([CH]2C[CH]([CH](CO)O2)n3cc(CNc4ccc(cc4)[S](N)(=O)=O)nn3)C(=O)NC1=O
CACTVS 3.385CC1=CN([C@H]2C[C@@H]([C@@H](CO)O2)n3cc(CNc4ccc(cc4)[S](N)(=O)=O)nn3)C(=O)NC1=O
ACDLabs 12.01c1(S(=O)(=O)N)ccc(cc1)NCc4nnn(C3CC(N2C=C(C(=O)NC2=O)C)OC3CO)c4
OpenEye OEToolkits 2.0.7CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)n3cc(nn3)CNc4ccc(cc4)S(=O)(=O)N
Name:3'-deoxy-3'-(4-{[(4-sulfamoylphenyl)amino]methyl}-1H-1,2,3-triazol-1-yl)thymidine
ChEMBL: CHEMBL4636750
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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