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BioLiP

PDB CCD ID: 69F
Number of entries in BioLiP: 1
Chemical formula: C23 H22 N2 O2
InChI: InChI=1S/C23H22N2O2/c1-16-13-22(26)25-21-12-6-11-20(23(21)24-16)18-9-5-10-19(14-18)27-15-17-7-3-2-4-8-17/h2-12,14,16,24H,13,15H2,1H3,(H,25,26)/t16-/m1/s1
InChIKey: XKIQUMIGIBMUJB-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC1CC(=O)Nc2cccc(c2N1)c3cccc(c3)OCc4ccccc4
CACTVS 3.385C[CH]1CC(=O)Nc2cccc(c2N1)c3cccc(OCc4ccccc4)c3
CACTVS 3.385C[C@@H]1CC(=O)Nc2cccc(c2N1)c3cccc(OCc4ccccc4)c3
ACDLabs 12.01C4C(C)Nc3c(cccc3c1cccc(c1)OCc2ccccc2)NC4=O
OpenEye OEToolkits 2.0.4C[C@@H]1CC(=O)Nc2cccc(c2N1)c3cccc(c3)OCc4ccccc4
Name:(4R)-6-[3-(benzyloxy)phenyl]-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
ChEMBL: CHEMBL3813846
ZINC: ZINC000584904928
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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