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BioLiP

PDB CCD ID: 7MJ
Number of entries in BioLiP: 2
Chemical formula: C20 H19 N5 O3
InChI: InChI=1S/C20H19N5O3/c1-25-15-9-5-6-10-16(15)28-12-14(20(25)27)21-19(26)18-22-17(23-24-18)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,21,26)(H,22,23,24)/t14-/m0/s1
InChIKey: LYPAFUINURXJSG-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C(=O)[C@H](COc2ccccc12)NC(=O)c3[nH]nc(Cc4ccccc4)n3
OpenEye OEToolkits 2.0.6CN1c2ccccc2OC[C@@H](C1=O)NC(=O)c3[nH]nc(n3)Cc4ccccc4
ACDLabs 12.01c1ccc(cc1)Cc4nc(C(NC3C(N(c2ccccc2OC3)C)=O)=O)nn4
OpenEye OEToolkits 2.0.6CN1c2ccccc2OCC(C1=O)NC(=O)c3[nH]nc(n3)Cc4ccccc4
CACTVS 3.385CN1C(=O)[CH](COc2ccccc12)NC(=O)c3[nH]nc(Cc4ccccc4)n3
Name:3-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-5-carboxamide
ChEMBL: CHEMBL4071864
DrugBank: DB16875
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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