BioLiP

PDB

BioLiP

PDB CCD ID:

0SL

Number of entries in BioLiP:

Chemical formula:

C16 H17 N O4 S

InChI:

InChI=1S/C16H17NO4S/c18-16(19)14-6-3-9-17(11-14)22(20,21)15-8-7-12-4-1-2-5-13(12)10-15/h1-2,4-5,7-8,10,14H,3,6,9,11H2,(H,18,19)/t14-/m1/s1

InChIKey:

KTQWWYGLWQVHDM-CQSZACIVSA-N

SMILES:

Software	SMILES
CACTVS 3.370	OC(=O)[CH]1CCCN(C1)[S](=O)(=O)c2ccc3ccccc3c2
CACTVS 3.370	OC(=O)[C@@H]1CCCN(C1)[S](=O)(=O)c2ccc3ccccc3c2
OpenEye OEToolkits 1.7.6	c1ccc2cc(ccc2c1)S(=O)(=O)N3CCCC(C3)C(=O)O
OpenEye OEToolkits 1.7.6	c1ccc2cc(ccc2c1)S(=O)(=O)N3CCC[C@H](C3)C(=O)O
ACDLabs 12.01	O=S(=O)(c2cc1ccccc1cc2)N3CCCC(C(=O)O)C3

Name:

(3R)-1-(naphthalen-2-ylsulfonyl)piperidine-3-carboxylic acid

ChEMBL:

CHEMBL2172078

ZINC:

ZINC000003886873

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).