BioLiP

PDB

BioLiP

PDB CCD ID:

X1B

Number of entries in BioLiP:

Chemical formula:

C18 H19 N5 O4

InChI:

InChI=1S/C18H19N5O4/c1-22-10-20-8-12(22)7-14(19)17-21-15(18(27)23(17)9-16(25)26)6-11-2-4-13(24)5-3-11/h2-6,8,10,14,24H,7,9,19H2,1H3,(H,25,26)/b15-6-/t14-/m0/s1

InChIKey:

XLAWDXOKBRPKIJ-WACFDSSMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cncc1C[CH](N)C2=NC(=Cc3ccc(O)cc3)C(=O)N2CC(O)=O
CACTVS 3.385	Cn1cncc1C[C@H](N)C2=NC(=C/c3ccc(O)cc3)\C(=O)N2CC(O)=O
OpenEye OEToolkits 2.0.7	Cn1cncc1CC(C2=NC(=Cc3ccc(cc3)O)C(=O)N2CC(=O)O)N
ACDLabs 12.01	O=C1C(/N=C(C(N)Cc2cncn2C)N1CC(O)=O)=C/c1ccc(O)cc1
OpenEye OEToolkits 2.0.7	Cn1cncc1C[C@@H](C2=N/C(=C\c3ccc(cc3)O)/C(=O)N2CC(=O)O)N

Name:

{(4Z)-2-[(1S)-1-amino-2-(1-methyl-1H-imidazol-5-yl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetaldehyde;
CHROMOPHORE (N1-METHYLATED HIS-TYR-GLY)

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).