SEQ2FUN

BioLiP

PDB CCD ID: P3R
Number of entries in BioLiP: 1
Chemical formula: C14 H19 N O3
InChI: InChI=1S/C14H19NO3/c1-9-11-8-13(18-4)12(17-3)7-10(11)5-6-15(2)14(9)16/h7-9H,5-6H2,1-4H3/t9-/m1/s1
InChIKey: PREGEFBQCOFCDI-SECBINFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc2CCN(C)C(=O)[C@H](C)c2cc1OC
OpenEye OEToolkits 3.1.0.0C[C@@H]1c2cc(c(cc2CCN(C1=O)C)OC)OC
OpenEye OEToolkits 3.1.0.0CC1c2cc(c(cc2CCN(C1=O)C)OC)OC
CACTVS 3.385COc1cc2CCN(C)C(=O)[CH](C)c2cc1OC
Name:(5~{R})-7,8-dimethoxy-3,5-dimethyl-2,5-dihydro-1~{H}-3-benzazepin-4-one
ChEMBL: CHEMBL5219401

Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).