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BioLiP

PDB CCD ID: 1EF
Number of entries in BioLiP: 1
Chemical formula: C25 H25 N5 O3
InChI: InChI=1S/C25H25N5O3/c1-17-6-9-20(10-7-17)25(32)26-15-22-16-30(29-27-22)23(14-24(31)28-33)13-18-8-11-19-4-2-3-5-21(19)12-18/h2-12,16,23,33H,13-15H2,1H3,(H,26,32)(H,28,31)/t23-/m1/s1
InChIKey: QIIHKUBWBJHTFJ-HSZRJFAPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(cc1)C(=O)NCc2cn(nn2)[C@@H](CC(=O)NO)Cc3ccc4ccccc4c3
CACTVS 3.385Cc1ccc(cc1)C(=O)NCc2cn(nn2)[CH](CC(=O)NO)Cc3ccc4ccccc4c3
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)C(=O)NCc2cn(nn2)C(Cc3ccc4ccccc4c3)CC(=O)NO
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)C(=O)NCc2cn(nn2)[C@H](Cc3ccc4ccccc4c3)CC(=O)NO
ACDLabs 12.01O=C(NO)CC(n1nnc(c1)CNC(=O)c2ccc(cc2)C)Cc4cc3ccccc3cc4
Name:N-({1-[(2R)-4-(hydroxyamino)-1-(naphthalen-2-yl)-4-oxobutan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)-4-methylbenzamide
ZINC: ZINC000095921124
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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