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BioLiP

PDB CCD ID: 866
Number of entries in BioLiP: 2
Chemical formula: C23 H21 Cl2 F4 N5 O3
InChI: InChI=1S/C23H21Cl2F4N5O3/c1-2-33(21(36)18-16(24)4-3-5-17(18)25)12-22(37,23(27,28)29)11-31-20(35)15-10-32-34(19(15)30)14-8-6-13(26)7-9-14/h3-10,37H,2,11-12,30H2,1H3,(H,31,35)/t22-/m0/s1
InChIKey: LKQMULLPLYLIGW-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCN(C[C@@](CNC(=O)c1cnn(c1N)c2ccc(cc2)F)(C(F)(F)F)O)C(=O)c3c(cccc3Cl)Cl
OpenEye OEToolkits 1.5.0CCN(CC(CNC(=O)c1cnn(c1N)c2ccc(cc2)F)(C(F)(F)F)O)C(=O)c3c(cccc3Cl)Cl
CACTVS 3.341CCN(C[C](O)(CNC(=O)c1cnn(c1N)c2ccc(F)cc2)C(F)(F)F)C(=O)c3c(Cl)cccc3Cl
ACDLabs 10.04Clc1cccc(Cl)c1C(=O)N(CC)CC(O)(C(F)(F)F)CNC(=O)c3cnn(c2ccc(F)cc2)c3N
CACTVS 3.341CCN(C[C@@](O)(CNC(=O)c1cnn(c1N)c2ccc(F)cc2)C(F)(F)F)C(=O)c3c(Cl)cccc3Cl
Name:5-amino-N-[(2S)-2-({[(2,6-dichlorophenyl)carbonyl](ethyl)amino}methyl)-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
ZINC: ZINC000039187981
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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