BioLiP

PDB

BioLiP

PDB CCD ID:

SMF

Number of entries in BioLiP:

Chemical formula:

C10 H13 N O5 S

InChI:

InChI=1S/C10H13NO5S/c11-9(10(12)13)5-7-1-3-8(4-2-7)6-17(14,15)16/h1-4,9H,5-6,11H2,(H,12,13)(H,14,15,16)/t9-/m0/s1

InChIKey:

ICCZHONAEMZRSG-VIFPVBQESA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=S(=O)(O)Cc1ccc(cc1)CC(N)C(=O)O
OpenEye OEToolkits 1.5.0	c1cc(ccc1C[C@@H](C(=O)O)N)CS(=O)(=O)O
OpenEye OEToolkits 1.5.0	c1cc(ccc1CC(C(=O)O)N)CS(=O)(=O)O
CACTVS 3.341	N[CH](Cc1ccc(C[S](O)(=O)=O)cc1)C(O)=O
CACTVS 3.341	N[C@@H](Cc1ccc(C[S](O)(=O)=O)cc1)C(O)=O

Name:

4-SULFOMETHYL-L-PHENYLALANINE

ZINC:

ZINC000013650786

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).