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BioLiP

PDB CCD ID: 65U
Number of entries in BioLiP: 2
Chemical formula: C21 H19 N3 O4
InChI: InChI=1S/C21H19N3O4/c1-24-18-9-5-6-10-19(18)27-13-17(21(24)26)22-20(25)16-12-15(28-23-16)11-14-7-3-2-4-8-14/h2-10,12,17H,11,13H2,1H3,(H,22,25)/t17-/m0/s1
InChIKey: KNOUWGGQMADIBV-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C(=O)[C@H](COc2ccccc12)NC(=O)c3cc(Cc4ccccc4)on3
CACTVS 3.385CN1C(=O)[CH](COc2ccccc12)NC(=O)c3cc(Cc4ccccc4)on3
ACDLabs 12.01c1(ccccc1)Cc4cc(C(NC3COc2ccccc2N(C)C3=O)=O)no4
OpenEye OEToolkits 2.0.4CN1c2ccccc2OCC(C1=O)NC(=O)c3cc(on3)Cc4ccccc4
OpenEye OEToolkits 2.0.4CN1c2ccccc2OC[C@@H](C1=O)NC(=O)c3cc(on3)Cc4ccccc4
Name:5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
ChEMBL: CHEMBL3785703
ZINC: ZINC000221454462
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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