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BioLiP

PDB CCD ID: 68Y
Number of entries in BioLiP: 1
Chemical formula: C18 H20 N2 O2
InChI: InChI=1S/C18H20N2O2/c1-12-10-18(21)20-16-9-8-15(11-17(16)19-12)22-13(2)14-6-4-3-5-7-14/h3-9,11-13,19H,10H2,1-2H3,(H,20,21)/t12-,13-/m1/s1
InChIKey: ORPRVEZBBPKRRY-CHWSQXEVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC1CC(=O)Nc2ccc(cc2N1)OC(C)c3ccccc3
CACTVS 3.385C[CH]1CC(=O)Nc2ccc(O[CH](C)c3ccccc3)cc2N1
OpenEye OEToolkits 2.0.4C[C@@H]1CC(=O)Nc2ccc(cc2N1)O[C@H](C)c3ccccc3
CACTVS 3.385C[C@@H]1CC(=O)Nc2ccc(O[C@H](C)c3ccccc3)cc2N1
ACDLabs 12.01c2c1c(NC(CC(N1)C)=O)ccc2OC(C)c3ccccc3
Name:(4R)-4-methyl-7-[(1R)-1-phenylethoxy]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
ChEMBL: CHEMBL3814772
ZINC: ZINC000584904799
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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