BioLiP

PDB

BioLiP

PDB CCD ID:

VHE

Number of entries in BioLiP:

Chemical formula:

C19 H23 N5 O2 S

InChI:

InChI=1S/C19H23N5O2S/c1-11-8-12(2)14-9-13(11)15-10-17(24-19(20)23-15)27-7-4-16(25)21-5-3-6-22-18(14)26/h8-10H,3-7H2,1-2H3,(H,21,25)(H,22,26)(H2,20,23,24)

InChIKey:

OMFBVBRFVYLRQT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Cc1cc(C)c2cc1C(=O)NCCCNC(=O)CCSc3cc2nc(N)n3
ACDLabs 12.01	O=C3NCCCNC(=O)CCSc1nc(nc(c1)c2cc3c(cc2C)C)N
OpenEye OEToolkits 1.7.2	Cc1cc(c2cc1-c3cc(nc(n3)N)SCCC(=O)NCCCNC2=O)C

Name:

4-amino-18,20-dimethyl-7-thia-3,5,11,15-tetraazatricyclo[15.3.1.1(2,6)]docosa-1(20),2,4,6(22),17(21),18-hexaene-10,16-dione

ChEMBL:

CHEMBL1939379

ZINC:

ZINC000043200420

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).