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BioLiP Library

PDB CCD ID: 8ZD
Number of entries in BioLiP: 1
Chemical formula: C28 H37 F3 N4 O2
InChI: InChI=1S/C28H37F3N4O2/c1-4-9-20(3)34-16-14-24(15-17-34)35(19-21-10-6-7-13-25(21)33-26(36)5-2)27(37)32-23-12-8-11-22(18-23)28(29,30)31/h6-8,10-13,18,20,24H,4-5,9,14-17,19H2,1-3H3,(H,32,37)(H,33,36)/t20-/m1/s1
InChIKey: UHTIDTWXNLTVFU-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCC(C)N1CCC(CC1)N(Cc2ccccc2NC(=O)CC)C(=O)Nc3cccc(c3)C(F)(F)F
CACTVS 3.385CCC[CH](C)N1CCC(CC1)N(Cc2ccccc2NC(=O)CC)C(=O)Nc3cccc(c3)C(F)(F)F
CACTVS 3.385
OpenEye OEToolkits 2.0.6		CCC[C@@H](C)N1CCC(CC1)N(Cc2ccccc2NC(=O)CC)C(=O)Nc3cccc(c3)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1cccc(c1)NC(=O)N(C2CCN(CC2)C(CCC)C)Cc3ccccc3NC(CC)=O
Name:N-{2-[({1-[(2R)-pentan-2-yl]piperidin-4-yl}{[3-(trifluoromethyl)phenyl]carbamoyl}amino)methyl]phenyl}propanamide
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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