BioLiP

PDB

BioLiP

PDB CCD ID:

A1A2K

Number of entries in BioLiP:

Chemical formula:

C7 H10 N4 O4

InChI:

InChI=1S/C7H10N4O4/c8-5(7(14)15)1-4-2-11(10-9-4)3-6(12)13/h2,5H,1,3,8H2,(H,12,13)(H,14,15)/t5-/m1/s1

InChIKey:

SKGULNXKJSHPGF-RXMQYKEDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[C@H](Cc1cn(CC(O)=O)nn1)C(O)=O
CACTVS 3.385	N[CH](Cc1cn(CC(O)=O)nn1)C(O)=O
OpenEye OEToolkits 3.1.0.0	c1c(nnn1CC(=O)O)C[C@H](C(=O)O)N
OpenEye OEToolkits 3.1.0.0	c1c(nnn1CC(=O)O)CC(C(=O)O)N
ACDLabs 14.52	OC(=O)Cn1cc(CC(N)C(=O)O)nn1

Name:

3-[1-(carboxymethyl)-1H-1,2,3-triazol-4-yl]-D-alanine

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).