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BioLiP

PDB CCD ID: 58D
Number of entries in BioLiP: 2
Chemical formula: C18 H18 N2 O3
InChI: InChI=1S/C18H18N2O3/c1-20-16(11-12-7-9-13(23-2)10-8-12)17(21)19-15-6-4-3-5-14(15)18(20)22/h3-10,16H,11H2,1-2H3,(H,19,21)/t16-/m0/s1
InChIKey: UOYDZPKQPOLDIR-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN1[C@H](C(=O)Nc2ccccc2C1=O)Cc3ccc(cc3)OC
CACTVS 3.385COc1ccc(C[CH]2N(C)C(=O)c3ccccc3NC2=O)cc1
OpenEye OEToolkits 1.9.2CN1C(C(=O)Nc2ccccc2C1=O)Cc3ccc(cc3)OC
CACTVS 3.385COc1ccc(C[C@@H]2N(C)C(=O)c3ccccc3NC2=O)cc1
ACDLabs 12.01C2(N(C(Cc1ccc(cc1)OC)C(=O)Nc3c2cccc3)C)=O
Name:(3S)-3-(4-methoxybenzyl)-4-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
ZINC: ZINC000013429863
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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