BioLiP

PDB

BioLiP

PDB CCD ID:

KLH

Number of entries in BioLiP:

Chemical formula:

C13 H18 N2 O4 S

InChI:

InChI=1S/C13H18N2O4S/c16-13(14-17)12-7-4-9-15(12)20(18,19)10-8-11-5-2-1-3-6-11/h1-3,5-6,12,17H,4,7-10H2,(H,14,16)/t12-/m1/s1

InChIKey:

FTQOZDRDOVWSBK-GFCCVEGCSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(NO)C2N(S(=O)(=O)CCc1ccccc1)CCC2
OpenEye OEToolkits 1.7.2	c1ccc(cc1)CCS(=O)(=O)N2CCCC2C(=O)NO
OpenEye OEToolkits 1.7.2	c1ccc(cc1)CCS(=O)(=O)N2CCC[C@@H]2C(=O)NO
CACTVS 3.370	ONC(=O)[CH]1CCCN1[S](=O)(=O)CCc2ccccc2
CACTVS 3.370	ONC(=O)[C@H]1CCCN1[S](=O)(=O)CCc2ccccc2

Name:

N-hydroxy-1-[(2-phenylethyl)sulfonyl]-D-prolinamide

ChEMBL:

CHEMBL2385481

ZINC:

ZINC000095920858

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).