BioLiP

PDB

BioLiP

PDB CCD ID:

LLD

Number of entries in BioLiP:

Chemical formula:

C21 H25 N3 O5 S

InChI:

InChI=1S/C21H25N3O5S/c25-20(18-9-6-11-22-15-18)23-12-14-29-21(26)19-10-4-5-13-24(19)30(27,28)16-17-7-2-1-3-8-17/h1-3,6-9,11,15,19H,4-5,10,12-14,16H2,(H,23,25)/t19-/m0/s1

InChIKey:

YBYJEZJXJIOQAP-IBGZPJMESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CS(=O)(=O)N2CCCCC2C(=O)OCCNC(=O)c3cccnc3
CACTVS 3.385	O=C(NCCOC(=O)[C@@H]1CCCCN1[S](=O)(=O)Cc2ccccc2)c3cccnc3
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CS(=O)(=O)N2CCCC[C@H]2C(=O)OCCNC(=O)c3cccnc3
CACTVS 3.385	O=C(NCCOC(=O)[CH]1CCCCN1[S](=O)(=O)Cc2ccccc2)c3cccnc3

Name:

2-(pyridin-3-ylcarbonylamino)ethyl (2~{S})-1-(phenylmethyl)sulfonylpiperidine-2-carboxylate

ChEMBL:

CHEMBL3902318

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).