BioLiP

PDB

BioLiP

PDB CCD ID:

U81

Number of entries in BioLiP:

Chemical formula:

C19 H19 Br2 N3 O2 S

InChI:

InChI=1S/C19H19Br2N3O2S/c20-11-8-12-14(2-6-26-18(12)13(21)9-11)22-4-1-5-23-17-10-16(25)19-15(24-17)3-7-27-19/h3,7-10,14,22H,1-2,4-6H2,(H2,23,24,25)/t14-/m1/s1

InChIKey:

NNTYBKTXMKBRFA-CQSZACIVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1csc2c1NC(=CC2=O)NCCCN[C@@H]3CCOc4c3cc(cc4Br)Br
CACTVS 3.385	Brc1cc(Br)c2OCC[C@@H](NCCCNC3=CC(=O)c4sccc4N3)c2c1
OpenEye OEToolkits 2.0.7	c1csc2c1NC(=CC2=O)NCCCNC3CCOc4c3cc(cc4Br)Br
CACTVS 3.385	Brc1cc(Br)c2OCC[CH](NCCCNC3=CC(=O)c4sccc4N3)c2c1
ACDLabs 12.01	c1(Br)cc(Br)cc2c1OCCC2NCCCNC3=CC(c4c(N3)ccs4)=O

Name:

5-[(3-{[(4R)-6,8-dibromo-3,4-dihydro-2H-1-benzopyran-4-yl]amino}propyl)amino]thieno[3,2-b]pyridin-7(6H)-one

ChEMBL:

CHEMBL4297370

DrugBank:

DB12262

ZINC:

ZINC000043173277

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).