SEQ2FUN

BioLiP

PDB CCD ID: OSN
Number of entries in BioLiP: 7
Chemical formula: C25 H31 N3 O2
InChI: InChI=1S/C25H31N3O2/c1-18-16-24(29)27-22-11-6-9-20(25(22)26-18)8-4-3-5-14-28-15-7-10-19-12-13-21(30-2)17-23(19)28/h4,6,8-9,11-13,17-18,26H,3,5,7,10,14-16H2,1-2H3,(H,27,29)/b8-4+/t18-/m1/s1
InChIKey: VBTDHMQUNCGCSZ-SBLNNXNXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CC(=O)Nc2cccc(c2N1)C=CCCCN3CCCc4c3cc(cc4)OC
CACTVS 3.385COc1ccc2CCCN(CCCC=Cc3cccc4NC(=O)C[CH](C)Nc34)c2c1
CACTVS 3.385COc1ccc2CCCN(CCC/C=C/c3cccc4NC(=O)C[C@@H](C)Nc34)c2c1
OpenEye OEToolkits 2.0.7C[C@@H]1CC(=O)Nc2cccc(c2N1)/C=C/CCCN3CCCc4c3cc(cc4)OC
Name:(4~{R})-6-[(~{E})-5-(7-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)pent-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
ChEMBL: CHEMBL5089448
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).