BioLiP

PDB

BioLiP

PDB CCD ID:

NZ3

Number of entries in BioLiP:

Chemical formula:

C10 H13 N O4 S

InChI:

InChI=1S/C10H13NO4S/c1-8(10(12)13)11(16(2,14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,12,13)/t8-/m1/s1

InChIKey:

RIWCJTAAIOCFTR-MRVPVSSYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	C[CH](N(c1ccccc1)[S](C)(=O)=O)C(O)=O
OpenEye OEToolkits 1.7.6	C[C@H](C(=O)O)N(c1ccccc1)S(=O)(=O)C
ACDLabs 12.01	O=S(=O)(N(c1ccccc1)C(C(=O)O)C)C
OpenEye OEToolkits 1.7.6	CC(C(=O)O)N(c1ccccc1)S(=O)(=O)C
CACTVS 3.370	C[C@@H](N(c1ccccc1)[S](C)(=O)=O)C(O)=O

Name:

N-(methylsulfonyl)-N-phenyl-D-alanine

ZINC:

ZINC000005677197

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).