SEQ2FUN

BioLiP

PDB CCD ID: 111
Number of entries in BioLiP: 1
Chemical formula: C16 H25 N3 O7 S2
InChI: InChI=1S/C16H25N3O7S2/c1-3-4-9-26-13-5-7-14(8-6-13)28(24,25)19-11-12(18-27(2,22)23)10-15(19)16(20)17-21/h5-8,12,15,18,21H,3-4,9-11H2,1-2H3,(H,17,20)/t12-,15+/m0/s1
InChIKey: ULDXUWXTVRRUND-SWLSCSKDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCOc1ccc(cc1)[S](=O)(=O)N2C[C@H](C[C@@H]2C(=O)NO)N[S](C)(=O)=O
OpenEye OEToolkits 1.5.0CCCCOc1ccc(cc1)S(=O)(=O)[N@@]2C[C@H](C[C@@H]2C(=O)NO)NS(=O)(=O)C
OpenEye OEToolkits 1.5.0CCCCOc1ccc(cc1)S(=O)(=O)N2CC(CC2C(=O)NO)NS(=O)(=O)C
CACTVS 3.341CCCCOc1ccc(cc1)[S](=O)(=O)N2C[CH](C[CH]2C(=O)NO)N[S](C)(=O)=O
ACDLabs 10.04O=S(=O)(c1ccc(OCCCC)cc1)N2C(C(=O)NO)CC(NS(=O)(=O)C)C2
Name:(1N)-4-N-BUTOXYPHENYLSULFONYL-(2R)-N-HYDROXYCARBOXAMIDO-(4S)-METHANESULFONYLAMINO-PYRROLIDINE
ChEMBL: CHEMBL358064
DrugBank: DB02367
ZINC: ZINC000003870354
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).