BioLiP

PDB

BioLiP

PDB CCD ID:

9MN

Number of entries in BioLiP:

Chemical formula:

C12 H23 Br N2 O3

InChI:

InChI=1S/C12H23BrN2O3/c13-8-4-1-2-7-11(16)15-9-5-3-6-10(14)12(17)18/h10H,1-9,14H2,(H,15,16)(H,17,18)/t10-/m0/s1

InChIKey:

KKHAIVMNFGJZBU-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C(CCC(=O)NCCCC[C@@H](C(=O)O)N)CCBr
OpenEye OEToolkits 2.0.6	C(CCC(=O)NCCCCC(C(=O)O)N)CCBr
CACTVS 3.385	N[C@@H](CCCCNC(=O)CCCCCBr)C(O)=O
CACTVS 3.385	N[CH](CCCCNC(=O)CCCCCBr)C(O)=O

Name:

(2~{S})-2-azanyl-6-(6-bromanylhexanoylamino)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).