BioLiP

PDB

BioLiP

PDB CCD ID:

A1JNL

Number of entries in BioLiP:

Chemical formula:

C9 H16 N4 O2

InChI:

InChI=1S/C9H16N4O2/c1-2-8(9(14)15)10-5-3-4-7-6-11-13-12-7/h6,8,10H,2-5H2,1H3,(H,14,15)(H,11,12,13)

InChIKey:

AQSGRKIGGFRPHI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[C@@H](NCCCc1c[nH]nn1)C(O)=O
OpenEye OEToolkits 2.0.7	CCC(C(=O)O)NCCCc1c[nH]nn1
OpenEye OEToolkits 2.0.7	CC[C@@H](C(=O)O)NCCCc1c[nH]nn1
CACTVS 3.385	CC[CH](NCCCc1c[nH]nn1)C(O)=O

Name:

(2~{S})-2-[3-(1~{H}-1,2,3-triazol-4-yl)propylamino]butanoic 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).