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BioLiP

PDB CCD ID: G7A
Number of entries in BioLiP: 1
Chemical formula: C16 H16 F3 N3 O2
InChI: InChI=1S/C16H16F3N3O2/c1-2-9-3-5-10(6-4-9)12-7-13(16(17,18)19)22-14(21-12)11(8-20-22)15(23)24/h3-6,8,12-13,21H,2,7H2,1H3,(H,23,24)/t12-,13+/m1/s1
InChIKey: PZUHMVXZBLEHFM-OLZOCXBDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCc1ccc(cc1)[C@H]2C[C@H](n3c(c(cn3)C(=O)O)N2)C(F)(F)F
CACTVS 3.385CCc1ccc(cc1)[C@H]2C[C@H](n3ncc(C(O)=O)c3N2)C(F)(F)F
OpenEye OEToolkits 1.9.2CCc1ccc(cc1)C2CC(n3c(c(cn3)C(=O)O)N2)C(F)(F)F
ACDLabs 12.01O=C(O)c1cnn3c1NC(c2ccc(CC)cc2)CC3C(F)(F)F
CACTVS 3.385CCc1ccc(cc1)[CH]2C[CH](n3ncc(C(O)=O)c3N2)C(F)(F)F
Name:(5R,7S)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
ZINC: ZINC000142782028
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)(download the PDF file).
  • 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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