SEQ2FUN

BioLiP

PDB CCD ID: K5M
Number of entries in BioLiP: 2
Chemical formula: C17 H21 N O5 S
InChI: InChI=1S/C17H21NO5S/c1-24(21,22)13-5-2-4-12(10-13)23-7-3-6-16(19)18-15-9-11-8-14(11)17(15)20/h2,4-5,10-11,14-15H,3,6-9H2,1H3,(H,18,19)/t11-,14-,15-/m0/s1
InChIKey: MNLBJMNPVMBTLW-CQDKDKBSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CS(=O)(=O)c1cccc(c1)OCCCC(=O)N[C@H]2C[C@@H]3C[C@@H]3C2=O
ACDLabs 12.01c3(OCCCC(NC2CC1CC1C2=O)=O)cccc(c3)S(C)(=O)=O
CACTVS 3.385C[S](=O)(=O)c1cccc(OCCCC(=O)N[CH]2C[CH]3C[CH]3C2=O)c1
OpenEye OEToolkits 2.0.6CS(=O)(=O)c1cccc(c1)OCCCC(=O)NC2CC3CC3C2=O
CACTVS 3.385C[S](=O)(=O)c1cccc(OCCCC(=O)N[C@H]2C[C@@H]3C[C@@H]3C2=O)c1
Name:4-[3-(methylsulfonyl)phenoxy]-N-[(1S,3S,5S)-2-oxobicyclo[3.1.0]hexan-3-yl]butanamide
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).