BioLiP

PDB

BioLiP

PDB CCD ID:

K5G

Number of entries in BioLiP:

Chemical formula:

C14 H16 Br N O3 S

InChI:

InChI=1S/C14H16BrNO3S/c15-10-3-1-4-11(9-10)19-7-2-5-13(17)16-12-6-8-20-14(12)18/h1,3-4,9,12H,2,5-8H2,(H,16,17)/t12-/m0/s1

InChIKey:

WTRVPDIAMVDWRQ-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(cc(c1)Br)OCCCC(=O)N[C@H]2CCSC2=O
OpenEye OEToolkits 2.0.6	c1cc(cc(c1)Br)OCCCC(=O)NC2CCSC2=O
CACTVS 3.385	Brc1cccc(OCCCC(=O)N[CH]2CCSC2=O)c1
CACTVS 3.385	Brc1cccc(OCCCC(=O)N[C@H]2CCSC2=O)c1
ACDLabs 12.01	Brc2cc(OCCCC(NC1C(SCC1)=O)=O)ccc2

Name:

4-(3-bromophenoxy)-N-[(3S)-2-oxothiolan-3-yl]butanamide

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).