BioLiP

PDB

BioLiP

PDB CCD ID:

TKL

Number of entries in BioLiP:

Chemical formula:

C13 H25 N5 O2

InChI:

InChI=1S/C13H25N5O2/c1-9(2)7-12(13(19)20)18-8-11(16-17-18)10(15)5-3-4-6-14/h8-10,12H,3-7,14-15H2,1-2H3,(H,19,20)/t10-,12-/m0/s1

InChIKey:

WSJIJIRRZCOJIG-JQWIXIFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(C)C[C@@H](C(=O)O)n1cc(nn1)[C@H](CCCCN)N
CACTVS 3.385	CC(C)C[CH](n1cc(nn1)[CH](N)CCCCN)C(O)=O
OpenEye OEToolkits 1.7.6	CC(C)CC(C(=O)O)n1cc(nn1)C(CCCCN)N
ACDLabs 12.01	O=C(C(n1cc(nn1)C(CCCCN)N)CC(C)C)O
CACTVS 3.385	CC(C)C[C@H](n1cc(nn1)[C@@H](N)CCCCN)C(O)=O

Name:

(2S)-2-{4-[(1S)-1,5-diaminopentyl]-1H-1,2,3-triazol-1-yl}-4-methylpentanoic 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).