SEQ2FUN

BioLiP

PDB CCD ID: A1BS9
Number of entries in BioLiP: 1
Chemical formula: C17 H21 Cl N2 O3
InChI: InChI=1S/C17H21ClN2O3/c1-23-15-7-3-5-13(18)11(15)8-16(21)20-9-12(17(19)22)10-4-2-6-14(10)20/h3,5,7,10,12,14H,2,4,6,8-9H2,1H3,(H2,19,22)/t10-,12-,14-/m1/s1
InChIKey: DTOZCHLQEGECMY-MPKXVKKWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0COc1cccc(c1CC(=O)N2C[C@@H]([C@@H]3[C@H]2CCC3)C(=O)N)Cl
CACTVS 3.385COc1cccc(Cl)c1CC(=O)N2C[CH]([CH]3CCC[CH]23)C(N)=O
ACDLabs 14.52COc1cccc(Cl)c1CC(=O)N1CC(C2CCCC21)C(N)=O
OpenEye OEToolkits 3.1.0.0COc1cccc(c1CC(=O)N2CC(C3C2CCC3)C(=O)N)Cl
CACTVS 3.385COc1cccc(Cl)c1CC(=O)N2C[C@@H]([C@H]3CCC[C@@H]23)C(N)=O
Name:(3S,3aR,6aR)-1-[(2-chloro-6-methoxyphenyl)acetyl]octahydrocyclopenta[b]pyrrole-3-carboxamide
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).