BioLiP

PDB

BioLiP

PDB CCD ID:

A1IUG

Number of entries in BioLiP:

Chemical formula:

C19 H24 N4 O3 S2

InChI:

InChI=1S/C19H24N4O3S2/c1-19(2,25)17-21-10-15(27-17)28(20,26)23-18(24)22-16-13-7-3-5-11(13)9-12-6-4-8-14(12)16/h9-10,25H,3-8H2,1-2H3,(H3,20,22,23,24,26)/t28-/m1/s1

InChIKey:

LHVWNNYPUDZLSH-MUUNZHRXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(O)c1sc(cn1)[S](N)(=O)=NC(=O)Nc2c3CCCc3cc4CCCc24
CACTVS 3.385	CC(C)(O)c1sc(cn1)[S@](N)(=O)=NC(=O)Nc2c3CCCc3cc4CCCc24
OpenEye OEToolkits 2.0.7	CC(C)(c1ncc(s1)[S@@](=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)(=O)N)O
OpenEye OEToolkits 2.0.7	CC(C)(c1ncc(s1)S(=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)(=O)N)O

Name:

1-[azanyl-oxidanylidene-[2-(2-oxidanylpropan-2-yl)-1,3-thiazol-5-yl]-$l^{6}-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;
DFV890

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).