BioLiP

PDB

BioLiP

PDB CCD ID:

CXA

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.341	N[S](=O)(=O)N[CH](Cc1ccccc1)C(O)=O
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CC(C(=O)O)NS(=O)(=O)N
OpenEye OEToolkits 1.5.0	c1ccc(cc1)C[C@@H](C(=O)O)NS(=O)(=O)N
ACDLabs 10.04	O=S(=O)(NC(C(=O)O)Cc1ccccc1)N
CACTVS 3.341	N[S](=O)(=O)N[C@@H](Cc1ccccc1)C(O)=O

Name:

PHENYLALANINE-N-SULFONAMIDE

ChEMBL:

CHEMBL422668

DrugBank:

DB03012

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).