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BioLiP

PDB CCD ID: CXA
Number of entries in BioLiP: 4
Chemical formula: C9 H12 N2 O4 S
InChI: InChI=1S/C9H12N2O4S/c10-16(14,15)11-8(9(12)13)6-7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H,12,13)(H2,10,14,15)/t8-/m0/s1
InChIKey: PHGMHLLGXKQIDY-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341N[S](=O)(=O)N[CH](Cc1ccccc1)C(O)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(C(=O)O)NS(=O)(=O)N
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H](C(=O)O)NS(=O)(=O)N
ACDLabs 10.04O=S(=O)(NC(C(=O)O)Cc1ccccc1)N
CACTVS 3.341N[S](=O)(=O)N[C@@H](Cc1ccccc1)C(O)=O
Name:PHENYLALANINE-N-SULFONAMIDE
ChEMBL: CHEMBL422668
DrugBank: DB03012
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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