BioLiP

PDB

BioLiP

PDB CCD ID:

HJ8

Number of entries in BioLiP:

Chemical formula:

C7 H12 N4 O3

InChI:

InChI=1S/C7H12N4O3/c1-2-11-5(6(12)9-10-11)3-4(8)7(13)14/h4,12H,2-3,8H2,1H3,(H,13,14)/t4-/m0/s1

InChIKey:

ROBLGUMDXHEHOO-BYPYZUCNSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCn1nnc(O)c1C[C@H](N)C(O)=O
OpenEye OEToolkits 2.0.6	CCn1c(c(nn1)O)CC(C(=O)O)N
CACTVS 3.385	CCn1nnc(O)c1C[CH](N)C(O)=O
OpenEye OEToolkits 2.0.6	CCn1c(c(nn1)O)C[C@@H](C(=O)O)N

Name:

(2~{S})-2-azanyl-3-(3-ethyl-5-oxidanyl-1,2,3-triazol-4-yl)propanoic 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).