BioLiP

PDB

BioLiP

PDB CCD ID:

L0J

Number of entries in BioLiP:

Chemical formula:

C14 H22 N4 O4 S

InChI:

InChI=1S/C14H22N4O4S/c15-5-8-23(20,21)18-6-3-11(4-7-18)16-14(19)12-9-13(22-17-12)10-1-2-10/h9-11H,1-8,15H2,(H,16,19)

InChIKey:

AMCHZZBLDUVCGF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c(onc1C(=O)NC2CCN(CC2)S(=O)(=O)CCN)C3CC3
ACDLabs 12.01	C1CN(CCC1NC(=O)c3cc(C2CC2)on3)S(CCN)(=O)=O
CACTVS 3.385	NCC[S](=O)(=O)N1CCC(CC1)NC(=O)c2cc(on2)C3CC3

Name:

N-{1-[(2-aminoethyl)sulfonyl]piperidin-4-yl}-5-cyclopropyl-1,2-oxazole-3-carboxamide

ChEMBL:

CHEMBL4467253

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).