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BioLiP

PDB CCD ID: I64
Number of entries in BioLiP: 1
Chemical formula: C25 H39 N5 O6
InChI: InChI=1S/C25H39N5O6/c1-6-21(32)30(13-12-20(26)31)29-23(33)19(14-16(2)3)27-24(34)22(17(4)5)28-25(35)36-15-18-10-8-7-9-11-18/h7-11,16-17,19,22H,6,12-15H2,1-5H3,(H2,26,31)(H,27,34)(H,28,35)(H,29,33)/t19-,22-/m0/s1
InChIKey: KUUJMWBAIGJHJP-UGKGYDQZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)N(CCC(N)=O)NC(=O)[CH](CC(C)C)NC(=O)[CH](NC(=O)OCc1ccccc1)C(C)C
CACTVS 3.385CCC(=O)N(CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
OpenEye OEToolkits 2.0.7CCC(=O)N(CCC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1
OpenEye OEToolkits 2.0.7CCC(=O)N(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)OCc1ccccc1
ACDLabs 12.01CCC(=O)N(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)OCc1ccccc1)C(C)C
Name:benzyl [(2S)-1-({(2S)-1-[2-(3-amino-3-oxopropyl)-2-propanoylhydrazinyl]-4-methyl-1-oxopentan-2-yl}amino)-3-methyl-1-oxobutan-2-yl]carbamate (non-preferred name)
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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