BioLiP

PDB

BioLiP

PDB CCD ID:

4N8

Number of entries in BioLiP:

Chemical formula:

C11 H14 N2 O3 S

InChI:

InChI=1S/C11H14N2O3S/c14-10(15)9-4-1-5-13(9)11(17)12-7-8-3-2-6-16-8/h2-3,6,9H,1,4-5,7H2,(H,12,17)(H,14,15)/t9-/m0/s1

InChIKey:

MEWFQTNZRMRRLT-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(oc1)CNC(=S)N2CCCC2C(=O)O
OpenEye OEToolkits 1.9.2	c1cc(oc1)CNC(=S)N2CCC[C@H]2C(=O)O
ACDLabs 12.01	C(C1N(CCC1)C(=S)NCc2occc2)(=O)O
CACTVS 3.385	OC(=O)[C@@H]1CCCN1C(=S)NCc2occc2
CACTVS 3.385	OC(=O)[CH]1CCCN1C(=S)NCc2occc2

Name:

1-[(furan-2-ylmethyl)carbamothioyl]-L-proline

ZINC:

ZINC000059682926

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).