BioLiP

PDB

BioLiP

PDB CCD ID:

PLF

Number of entries in BioLiP:

Chemical formula:

C9 H14 N4 O2

InChI:

InChI=1S/C9H14N4O2/c1-6(9(14)15)13-5-8(11-12-13)7-3-2-4-10-7/h5-7,10H,2-4H2,1H3,(H,14,15)/t6-,7-/m0/s1

InChIKey:

QCMZXGNUTSEEHK-BQBZGAKWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(C(=O)O)n1cc(nn1)C2CCCN2
ACDLabs 12.01	O=C(O)C(n1nnc(c1)C2NCCC2)C
OpenEye OEToolkits 1.7.6	C[C@@H](C(=O)O)n1cc(nn1)[C@@H]2CCCN2
CACTVS 3.370	C[CH](n1cc(nn1)[CH]2CCCN2)C(O)=O
CACTVS 3.370	C[C@H](n1cc(nn1)[C@@H]2CCCN2)C(O)=O

Name:

2-[5-(1-AMINO-2-METHYL-BUTYL)-[1,2,3]TRIAZOL-1-YL]-PROPIONIC ACID

ZINC:

ZINC000098209307

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).