SEQ2FUN

BioLiP

PDB CCD ID: A1CBE
Number of entries in BioLiP: 2
Chemical formula: C24 H27 Cl N2 O3
InChI: InChI=1S/C24H27ClN2O3/c1-3-24(29)27-13-21-20(16-5-4-6-17(25)11-16)12-23(22(21)14-27)30-19-9-7-18(8-10-19)26-15(2)28/h4-11,20-23H,3,12-14H2,1-2H3,(H,26,28)/t20-,21-,22-,23-/m1/s1
InChIKey: BEXJJYBHLWEKDU-SSGKUCQKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CCC(=O)N1CC2C(CC(C2C1)Oc3ccc(cc3)NC(=O)C)c4cccc(c4)Cl
CACTVS 3.385CCC(=O)N1C[C@H]2[C@@H](C[C@@H]([C@H]2C1)c3cccc(Cl)c3)Oc4ccc(NC(C)=O)cc4
CACTVS 3.385CCC(=O)N1C[CH]2[CH](C[CH]([CH]2C1)c3cccc(Cl)c3)Oc4ccc(NC(C)=O)cc4
ACDLabs 14.52CC(=O)Nc1ccc(cc1)OC1CC(C2CN(CC21)C(=O)CC)c1cccc(Cl)c1
OpenEye OEToolkits 3.1.0.0CCC(=O)N1C[C@@H]2[C@H](C[C@H]([C@@H]2C1)Oc3ccc(cc3)NC(=O)C)c4cccc(c4)Cl
Name:N-(4-{[(3aS,4R,6S,6aR)-6-(3-chlorophenyl)-2-propanoyloctahydrocyclopenta[c]pyrrol-4-yl]oxy}phenyl)acetamide
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).