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BioLiP

PDB CCD ID: OTV
Number of entries in BioLiP: 1
Chemical formula: C18 H17 Cl F3 N3 O
InChI: InChI=1S/C18H17ClF3N3O/c1-10-2-3-23-9-16(10)25-17(26)6-11-4-12(19)7-13(5-11)24-15-8-14(15)18(20,21)22/h2-5,7,9,14-15,24H,6,8H2,1H3,(H,25,26)/t14-,15+/m1/s1
InChIKey: ROXLXWPALVCDCD-CABCVRRESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccncc1NC(=O)Cc2cc(Cl)cc(N[C@H]3C[C@H]3C(F)(F)F)c2
ACDLabs 12.01O=C(Nc1cnccc1C)Cc1cc(NC2CC2C(F)(F)F)cc(Cl)c1
OpenEye OEToolkits 2.0.7Cc1ccncc1NC(=O)Cc2cc(cc(c2)Cl)N[C@H]3C[C@H]3C(F)(F)F
CACTVS 3.385Cc1ccncc1NC(=O)Cc2cc(Cl)cc(N[CH]3C[CH]3C(F)(F)F)c2
OpenEye OEToolkits 2.0.7Cc1ccncc1NC(=O)Cc2cc(cc(c2)Cl)NC3CC3C(F)(F)F
Name:2-(3-chloro-5-{[(1S,2R)-2-(trifluoromethyl)cyclopropyl]amino}phenyl)-N-(4-methylpyridin-3-yl)acetamide
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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