BioLiP

PDB

BioLiP

PDB CCD ID:

06E

Number of entries in BioLiP:

Chemical formula:

C16 H17 Br N4 O3 S

InChI:

InChI=1S/C16H17BrN4O3S/c17-9-6-10-13(19-7-9)14-15(25-10)16(24)21-11(20-14)8-18-5-3-1-2-4-12(22)23/h6-7,18H,1-5,8H2,(H,22,23)(H,20,21,24)

InChIKey:

SJECIJXSSTYSID-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c(cnc2c1sc3c2N=C(NC3=O)CNCCCCCC(=O)O)Br
CACTVS 3.385	OC(=O)CCCCCNCC1=Nc2c(sc3cc(Br)cnc23)C(=O)N1

Name:

6-[(11-bromanyl-6-oxidanylidene-8-thia-3,5,13-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,10,12-pentaen-4-yl)methylamino]hexanoic acid

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).