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BioLiP Library

PDB CCD ID: JPU
Number of entries in BioLiP: 4
Chemical formula: C22 H26 N2 O4
InChI: InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3
InChIKey: RUJBDQSFYCKFAA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC1c2cc(c(cc2C(=NN=C1C)c3ccc(c(c3)OC)OC)OC)OC
OpenEye OEToolkits 2.0.7CC[C@@H]1c2cc(c(cc2C(=NN=C1C)c3ccc(c(c3)OC)OC)OC)OC
CACTVS 3.385CC[CH]1C(=NN=C(c2ccc(OC)c(OC)c2)c3cc(OC)c(OC)cc13)C
CACTVS 3.385CC[C@H]1C(=NN=C(c2ccc(OC)c(OC)c2)c3cc(OC)c(OC)cc13)C
ACDLabs 12.01COc1ccc(cc1OC)C1=NN=C(C)C(CC)c2cc(OC)c(cc21)OC
Name:(5R)-1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine
ChEMBL: CHEMBL404216
DrugBank: DB08811
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)(download the PDF file).
  • 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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