SEQ2FUN

BioLiP

PDB CCD ID: JTP
Number of entries in BioLiP: 2
Chemical formula: C27 H30 N2 O4
InChI: InChI=1S/C27H30N2O4/c1-27(2,26(31)32)28-25(30)18-12-13-19-21(16-18)29-14-15-33-22-11-7-6-10-20(22)24(29)23(19)17-8-4-3-5-9-17/h6-7,10-13,16-17H,3-5,8-9,14-15H2,1-2H3,(H,28,30)(H,31,32)
InChIKey: LNQWELVSNCYKDU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(C(=O)O)NC(=O)c1ccc2c(c1)n3c(c2C4CCCCC4)-c5ccccc5OCC3
CACTVS 3.341CC(C)(NC(=O)c1ccc2c(c1)n3CCOc4ccccc4c3c2C5CCCCC5)C(O)=O
ACDLabs 10.04O=C(O)C(NC(=O)c5cc1c(c(c2n1CCOc3ccccc23)C4CCCCC4)cc5)(C)C
Name:N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE;
2-[(12-CYCLOHEXYL-6,7-DIHYDRO-5-OXA-7A-AZA-DIBENZO[A,E]AZULENE-9-CARBONYL)-AMINO]-2-METHYL-PROPIONIC ACID
ChEMBL: CHEMBL216647
DrugBank: DB08031
ZINC: ZINC000016051938
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).