BioLiP

PDB

BioLiP

PDB CCD ID:

P5U

Number of entries in BioLiP:

Chemical formula:

C10 H10 N2 O5 S

InChI:

InChI=1S/C10H10N2O5S/c11-5-7-1-3-8(4-2-7)18(15,16)17-6-9(12)10(13)14/h1-4,9H,6,12H2,(H,13,14)/t9-/m0/s1

InChIKey:

BGAKRHOBIFFXJD-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[C@@H](CO[S](=O)(=O)c1ccc(cc1)C#N)C(O)=O
OpenEye OEToolkits 2.0.6	c1cc(ccc1C#N)S(=O)(=O)OCC(C(=O)O)N
ACDLabs 12.01	NC(C(=O)O)COS(c1ccc(cc1)C#N)(=O)=O
CACTVS 3.385	N[CH](CO[S](=O)(=O)c1ccc(cc1)C#N)C(O)=O
OpenEye OEToolkits 2.0.6	c1cc(ccc1C#N)S(=O)(=O)OC[C@@H](C(=O)O)N

Name:

O-[(4-cyanophenyl)sulfonyl]-L-serine

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).