SEQ2FUN

BioLiP

PDB CCD ID: A1ITT
Number of entries in BioLiP: 1
Chemical formula: C24 H31 Cl N2 O2
InChI: InChI=1S/C24H31ClN2O2/c1-2-29-24(28)10-7-16-26-15-5-6-17-27-22-9-4-3-8-19(22)11-12-20-13-14-21(25)18-23(20)27/h3-4,8-9,13-14,18,26H,2,5-7,10-12,15-17H2,1H3
InChIKey: JBZZTILMWOVNNR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOC(=O)CCCNCCCCN1c2ccccc2CCc3c1cc(cc3)Cl
CACTVS 3.385CCOC(=O)CCCNCCCCN1c2ccccc2CCc3ccc(Cl)cc13
Name:ethyl 4-[4-(2-chloranyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]butanoate
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).