BioLiP

PDB

BioLiP

PDB CCD ID:

MDO

Number of entries in BioLiP:

Chemical formula:

C8 H11 N3 O3

InChI:

InChI=1S/C8H11N3O3/c1-4(9)7-10-5(2)8(14)11(7)3-6(12)13/h4H,2-3,9H2,1H3,(H,12,13)/t4-/m0/s1

InChIKey:

OVDQQXSNYCENRU-BYPYZUCNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	C[C@@H](C1=NC(=C)C(=O)N1CC(=O)O)N
CACTVS 3.370	C[C@H](N)C1=NC(=C)C(=O)N1CC(O)=O
OpenEye OEToolkits 1.7.2	CC(C1=NC(=C)C(=O)N1CC(=O)O)N
CACTVS 3.370	C[CH](N)C1=NC(=C)C(=O)N1CC(O)=O
ACDLabs 12.01	O=C1C(\N=C(N1CC(=O)O)C(N)C)=C

Name:

{2-[(1S)-1-aminoethyl]-4-methylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid;
4-METHYLIDENE-5-ONE;
PEPTIDE DERIVED CHROMOPHORE

ZINC:

ZINC000058638544

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).