BioLiP

PDB

BioLiP

PDB CCD ID:

OE2

Number of entries in BioLiP:

Chemical formula:

C11 H14 Br N3 O5 S

InChI:

InChI=1S/C11H14BrN3O5S/c12-8-5-7(1-2-10(8)16)6-9(15-18)11(17)14-3-4-21(13,19)20/h1-2,5,16,18H,3-4,6H2,(H,14,17)(H2,13,19,20)/b15-9+

InChIKey:

LZIKVOPNIDEBQJ-OQLLNIDSSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[S](=O)(=O)CCNC(=O)\C(Cc1ccc(O)c(Br)c1)=N\O
OpenEye OEToolkits 1.7.6	c1cc(c(cc1CC(=NO)C(=O)NCCS(=O)(=O)N)Br)O
OpenEye OEToolkits 1.7.6	c1cc(c(cc1C/C(=N\O)/C(=O)NCCS(=O)(=O)N)Br)O
CACTVS 3.385	N[S](=O)(=O)CCNC(=O)C(Cc1ccc(O)c(Br)c1)=NO

Name:

PSAMMAPLIN C

ChEMBL:

CHEMBL3586274

ZINC:

ZINC000014681576

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).