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BioLiP

PDB CCD ID: OBD
Number of entries in BioLiP: 0
Chemical formula: C25 H23 N5 O3
InChI: InChI=1S/C25H23N5O3/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/h2-12,16,23H,13-15H2,1H3,(H,26,32)/t23-/m0/s1
InChIKey: BKDSTKVFPHOHHU-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N=O)CC(n1nnc(c1)CNC(=O)c2ccc(cc2)C)Cc4cc3ccccc3cc4
CACTVS 3.370Cc1ccc(cc1)C(=O)NCc2cn(nn2)[CH](CC(=O)N=O)Cc3ccc4ccccc4c3
CACTVS 3.370Cc1ccc(cc1)C(=O)NCc2cn(nn2)[C@H](CC(=O)N=O)Cc3ccc4ccccc4c3
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)C(=O)NCc2cn(nn2)C(Cc3ccc4ccccc4c3)CC(=O)N=O
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)C(=O)NCc2cn(nn2)[C@@H](Cc3ccc4ccccc4c3)CC(=O)N=O
Name:4-methyl-N-({1-[(2S)-1-(naphthalen-2-yl)-4-nitroso-4-oxobutan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)benzamide
ZINC: ZINC000098209259
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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