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BioLiP

PDB CCD ID: 97Y
Number of entries in BioLiP: 9
Chemical formula: C26 H28 F3 N5 O3
InChI: InChI=1S/C26H28F3N5O3/c1-25(2)11-18(12-25)23(16-3-5-17(6-4-16)24(37)30-10-9-22(35)36)33-19-7-8-21(31-13-19)34-14-20(32-15-34)26(27,28)29/h3-8,13-15,18,23,33H,9-12H2,1-2H3,(H,30,37)(H,35,36)/t23-/m0/s1
InChIKey: MYZIDYJMNWEJMC-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1(C)CC(C1)[CH](Nc2ccc(nc2)n3cnc(c3)C(F)(F)F)c4ccc(cc4)C(=O)NCCC(O)=O
CACTVS 3.385CC1(C)CC(C1)[C@@H](Nc2ccc(nc2)n3cnc(c3)C(F)(F)F)c4ccc(cc4)C(=O)NCCC(O)=O
OpenEye OEToolkits 2.0.6CC1(CC(C1)C(c2ccc(cc2)C(=O)NCCC(=O)O)Nc3ccc(nc3)n4cc(nc4)C(F)(F)F)C
OpenEye OEToolkits 2.0.6CC1(CC(C1)[C@H](c2ccc(cc2)C(=O)NCCC(=O)O)Nc3ccc(nc3)n4cc(nc4)C(F)(F)F)C
ACDLabs 12.01C(Nc1cnc(cc1)n2cc(C(F)(F)F)nc2)(C3CC(C)(C)C3)c4ccc(cc4)C(=O)NCCC(O)=O
Name:N-{4-[(R)-(3,3-dimethylcyclobutyl)({6-[4-(trifluoromethyl)-1H-imidazol-1-yl]pyridin-3-yl}amino)methyl]benzene-1-carbonyl}-beta-alanine
ChEMBL: CHEMBL3648185
ZINC: ZINC000096170591
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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