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BioLiP

PDB CCD ID: RT0
Number of entries in BioLiP: 0
Chemical formula: C13 H13 F N4 O2
InChI: InChI=1S/C13H13FN4O2/c14-9-3-1-8(2-4-9)12-7-18(17-16-12)10-5-11(13(19)20)15-6-10/h1-4,7,10-11,15H,5-6H2,(H,19,20)/t10-,11-/m0/s1
InChIKey: ZOARAQYNIFGSNI-QWRGUYRKSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C3NCC(n1nnc(c1)c2ccc(F)cc2)C3
CACTVS 3.385OC(=O)[C@@H]1C[C@@H](CN1)n2cc(nn2)c3ccc(F)cc3
OpenEye OEToolkits 1.9.2c1cc(ccc1c2cn(nn2)C3CC(NC3)C(=O)O)F
OpenEye OEToolkits 1.9.2c1cc(ccc1c2cn(nn2)[C@H]3C[C@H](NC3)C(=O)O)F
CACTVS 3.385OC(=O)[CH]1C[CH](CN1)n2cc(nn2)c3ccc(F)cc3
Name:(2S,4S)-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]pyrrolidine-2-carboxylic acid
ZINC: ZINC000067473096
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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