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BioLiP

PDB CCD ID: 9GA
Number of entries in BioLiP: 3
Chemical formula: C22 H22 F3 N7 O3
InChI: InChI=1S/C22H22F3N7O3/c1-12-10-31-19(29-18(12)32-11-26-13(2)30-32)16(9-27-31)20(33)28-17(21(3,4)34)14-5-7-15(8-6-14)35-22(23,24)25/h5-11,17,34H,1-4H3,(H,28,33)/t17-/m0/s1
InChIKey: HXMZXPQNCNEBPD-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ncn(n1)c2nc3n(cc2C)ncc3C(=O)N[C@@H](c4ccc(OC(F)(F)F)cc4)C(C)(C)O
CACTVS 3.385Cc1ncn(n1)c2nc3n(cc2C)ncc3C(=O)N[CH](c4ccc(OC(F)(F)F)cc4)C(C)(C)O
OpenEye OEToolkits 2.0.6Cc1cn2c(c(cn2)C(=O)NC(c3ccc(cc3)OC(F)(F)F)C(C)(C)O)nc1n4cnc(n4)C
OpenEye OEToolkits 2.0.6Cc1cn2c(c(cn2)C(=O)N[C@@H](c3ccc(cc3)OC(F)(F)F)C(C)(C)O)nc1n4cnc(n4)C
ACDLabs 12.01n4cn(c1c(C)cn2ncc(c2n1)C(=O)NC(c3ccc(OC(F)(F)F)cc3)C(O)(C)C)nc4C
Name:N-{(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl}-6-methyl-5-(3-methyl-1H-1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
ChEMBL: CHEMBL5268162
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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