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BioLiP

PDB CCD ID: 5EP
Number of entries in BioLiP: 2
Chemical formula: C23 H23 N3 O3
InChI: InChI=1S/C23H23N3O3/c1-3-16(2)21(23(28)26-29)25-22(27)19-12-8-17(9-13-19)6-4-5-7-18-10-14-20(24)15-11-18/h8-16,21,29H,3,24H2,1-2H3,(H,25,27)(H,26,28)/t16-,21-/m0/s1
InChIKey: VXAKHKNOBREFCR-KKSFZXQISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCC(C)C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N
CACTVS 3.385CC[C@H](C)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO
ACDLabs 12.01c2c(C(NC(C(CC)C)C(=O)NO)=O)ccc(C#CC#Cc1ccc(cc1)N)c2
CACTVS 3.385CC[CH](C)[CH](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO
OpenEye OEToolkits 1.9.2CC[C@H](C)[C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N
Name:N~2~-{4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]benzoyl}-N-hydroxy-L-isoleucinamide
ZINC: ZINC000199952856
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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