BioLiP

PDB

BioLiP

PDB CCD ID:

VDE

Number of entries in BioLiP:

Chemical formula:

C11 H20 N6 O3

InChI:

InChI=1S/C11H20N6O3/c12-8(11(19)20)3-1-2-4-17-6-7(15-16-17)5-9(13)10(14)18/h6,8-9H,1-5,12-13H2,(H2,14,18)(H,19,20)/t8-,9-/m0/s1

InChIKey:

OXPRPPLOGXKLGL-IUCAKERBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[CH](CCCCn1cc(C[CH](N)C(N)=O)nn1)C(O)=O
CACTVS 3.385	N[C@@H](CCCCn1cc(C[C@H](N)C(N)=O)nn1)C(O)=O
OpenEye OEToolkits 2.0.7	c1c(nnn1CCCC[C@@H](C(=O)O)N)C[C@@H](C(=O)N)N
OpenEye OEToolkits 2.0.7	c1c(nnn1CCCCC(C(=O)O)N)CC(C(=O)N)N

Name:

(2S)-2-azanyl-6-[4-[(2S)-2,3-bis(azanyl)-3-oxidanylidene-propyl]-1,2,3-triazol-1-yl]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).