SEQ2FUN

BioLiP

PDB CCD ID: A1JDO
Number of entries in BioLiP: 1
Chemical formula: C22 H28 N2 O3 S
InChI: InChI=1S/C22H28N2O3S/c1-3-12-23-14-11-19(17-23)18-24(13-6-15-27-2)28(25,26)22-10-9-20-7-4-5-8-21(20)16-22/h1,4-5,7-10,16,19H,6,11-15,17-18H2,2H3
InChIKey: NTSSFAYVZQLMOD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COCCCN(C[C@H]1CCN(C1)CC#C)S(=O)(=O)c2ccc3ccccc3c2
OpenEye OEToolkits 2.0.7COCCCN(CC1CCN(C1)CC#C)S(=O)(=O)c2ccc3ccccc3c2
CACTVS 3.385COCCCN(C[CH]1CCN(CC#C)C1)[S](=O)(=O)c2ccc3ccccc3c2
CACTVS 3.385COCCCN(C[C@H]1CCN(CC#C)C1)[S](=O)(=O)c2ccc3ccccc3c2
Name:~{N}-(3-methoxypropyl)-~{N}-[[(3~{S})-1-prop-2-ynylpyrrolidin-3-yl]methyl]naphthalene-2-sulfonamide
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).