SEQ2FUN

BioLiP

PDB CCD ID: A1BO3
Number of entries in BioLiP: 2
Chemical formula: C15 H21 N3 O5 S
InChI: InChI=1S/C15H21N3O5S/c1-23-13-6-5-11(24(2,21)22)8-12(13)17-15(20)18-7-3-4-10(9-18)14(16)19/h5-6,8,10H,3-4,7,9H2,1-2H3,(H2,16,19)(H,17,20)/t10-/m0/s1
InChIKey: YHCYXCZJJIJRCJ-JTQLQIEISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1NC(=O)N2CCC[C@@H](C2)C(N)=O)[S](C)(=O)=O
OpenEye OEToolkits 3.1.0.0COc1ccc(cc1NC(=O)N2CCCC(C2)C(=O)N)S(=O)(=O)C
OpenEye OEToolkits 3.1.0.0COc1ccc(cc1NC(=O)N2CCC[C@@H](C2)C(=O)N)S(=O)(=O)C
ACDLabs 14.52O=C(Nc1cc(ccc1OC)S(C)(=O)=O)N1CCCC(C1)C(N)=O
CACTVS 3.385COc1ccc(cc1NC(=O)N2CCC[CH](C2)C(N)=O)[S](C)(=O)=O
Name:(3S)-N~1~-[5-(methanesulfonyl)-2-methoxyphenyl]piperidine-1,3-dicarboxamide
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).