BioLiP

PDB

BioLiP

PDB CCD ID:

KWS

Number of entries in BioLiP:

Chemical formula:

C9 H13 N3 O4

InChI:

InChI=1S/C9H13N3O4/c1-4-9(16)12(3-6(14)15)8(11-4)7(10)5(2)13/h5,7,13H,1,3,10H2,2H3,(H,14,15)/t5-,7+/m1/s1

InChIKey:

XVNVRKWEENONTK-VDTYLAMSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(C(C1=NC(=C)C(=O)N1CC(=O)O)N)O
CACTVS 3.370	C[CH](O)[CH](N)C1=NC(=C)C(=O)N1CC(O)=O
ACDLabs 12.01	O=C1C(\N=C(N1CC(=O)O)C(N)C(O)C)=C
OpenEye OEToolkits 1.7.6	C[C@H]([C@@H](C1=NC(=C)C(=O)N1CC(=O)O)N)O
CACTVS 3.370	C[C@@H](O)[C@H](N)C1=NC(=C)C(=O)N1CC(O)=O

Name:

{2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-methylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid;
PEPTIDE DERIVED CHROMOPHORE

ZINC:

ZINC000098209093

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).