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BioLiP

PDB CCD ID: HU2
Number of entries in BioLiP: 1
Chemical formula: C34 H52 N4 O7
InChI: InChI=1S/C34H52N4O7/c1-8-14-26(30(40)33(43)35-20-28(39)38-29(34(44)45)24-16-10-9-11-17-24)36-32(42)27(19-22(4)5)37-31(41)25(23(6)7)18-13-12-15-21(2)3/h9-13,16-17,21-23,25-27,29H,8,14-15,18-20H2,1-7H3,(H,35,43)(H,36,42)(H,37,41)(H,38,39)(H,44,45)/b13-12+/t25-,26-,27-,29-/m0/s1
InChIKey: KWTWSYDWITXSOY-IMAVGDMBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCC[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC=CCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[CH](C(O)=O)c1ccccc1
OpenEye OEToolkits 1.7.6CCCC(C(=O)C(=O)NCC(=O)NC(c1ccccc1)C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC=CCC(C)C)C(C)C
OpenEye OEToolkits 1.7.6CCC[C@@H](C(=O)C(=O)NCC(=O)N[C@@H](c1ccccc1)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C/C=C/CC(C)C)C(C)C
CACTVS 3.370CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C\C=C\CC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1
ACDLabs 12.01O=C(NC(C(=O)NC(C(=O)C(=O)NCC(=O)NC(C(=O)O)c1ccccc1)CCC)CC(C)C)C(C/C=C/CC(C)C)C(C)C
Name:(2S)-({N-[(3S)-3-({N-[(2S,4E)-2-ISOPROPYL-7-METHYLOCT-4-ENOYL]-L-LEUCYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETI C ACID;
Ketoamide Inhibitor CVS4819, bound form
ZINC: ZINC000014965733
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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