BioLiP

PDB

BioLiP

PDB CCD ID:

Z70

Number of entries in BioLiP:

Chemical formula:

C7 H12 N4 O2

InChI:

InChI=1S/C7H12N4O2/c8-5(6(12)13)2-1-4-3-10-7(9)11-4/h3,5H,1-2,8H2,(H,12,13)(H3,9,10,11)/t5-/m0/s1

InChIKey:

FXIIKDXCDODGRI-YFKPBYRVSA-N

SMILES:

Software	SMILES
CACTVS 3.370	N[C@@H](CCc1[nH]c(N)nc1)C(O)=O
ACDLabs 12.01	O=C(O)C(N)CCc1cnc(N)n1
OpenEye OEToolkits 1.7.0	c1c([nH]c(n1)N)CC[C@@H](C(=O)O)N
CACTVS 3.370	N[CH](CCc1[nH]c(N)nc1)C(O)=O
OpenEye OEToolkits 1.7.0	c1c([nH]c(n1)N)CCC(C(=O)O)N

Name:

(2S)-2-amino-4-(2-amino-1H-imidazol-5-yl)butanoic acid;
2-aminohomohistidine

ChEMBL:

CHEMBL1099168

ZINC:

ZINC000049089469

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).