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BioLiP

PDB CCD ID: Y8Z
Number of entries in BioLiP: 1
Chemical formula: C28 H30 Cl F3 N4 O4
InChI: InChI=1S/C28H30ClF3N4O4/c1-33-24(37)16-35-11-12-36(23(27(35)40)13-17-5-3-2-4-6-17)26(39)19-7-9-20(14-19)34-25(38)18-8-10-22(29)21(15-18)28(30,31)32/h2-6,8,10,15,19-20,23H,7,9,11-14,16H2,1H3,(H,33,37)(H,34,38)/t19-,20-,23?/m1/s1
InChIKey: VYTGFXCOUVGDEC-VJOPYQGCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)CN1CCN([C@@H](Cc2ccccc2)C1=O)C(=O)[C@H]3CC[C@H](C3)NC(=O)c4ccc(Cl)c(c4)C(F)(F)F
ACDLabs 12.01O=C(C1CCC(NC(=O)c2ccc(Cl)c(c2)C(F)(F)F)C1)N1CCN(CC(=O)NC)C(=O)C1Cc1ccccc1
OpenEye OEToolkits 2.0.7CNC(=O)CN1CCN(C(C1=O)Cc2ccccc2)C(=O)C3CCC(C3)NC(=O)c4ccc(c(c4)C(F)(F)F)Cl
OpenEye OEToolkits 2.0.7CNC(=O)CN1CCN([C@H](C1=O)Cc2ccccc2)C(=O)[C@H]3CC[C@H](C3)NC(=O)c4ccc(c(c4)C(F)(F)F)Cl
CACTVS 3.385CNC(=O)CN1CCN([CH](Cc2ccccc2)C1=O)C(=O)[CH]3CC[CH](C3)NC(=O)c4ccc(Cl)c(c4)C(F)(F)F
Name:N-[(1R,3R)-3-{(2S)-2-benzyl-4-[2-(methylamino)-2-oxoethyl]-3-oxopiperazine-1-carbonyl}cyclopentyl]-4-chloro-3-(trifluoromethyl)benzamide
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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