BioLiP

PDB

BioLiP

PDB CCD ID:

NYG

Number of entries in BioLiP:

Chemical formula:

C15 H16 N4 O5

InChI:

InChI=1S/C15H16N4O5/c16-10(6-12(17)21)14-18-11(15(24)19(14)7-13(22)23)5-8-1-3-9(20)4-2-8/h1-5,10,20H,6-7,16H2,(H2,17,21)(H,22,23)/b11-5-/t10-/m0/s1

InChIKey:

PASGKYDMGFODGK-QIMWGGGBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1C=C2C(=O)N(C(=N2)C(CC(=O)N)N)CC(=O)O)O
ACDLabs 10.04	O=C(N)CC(N)C1=N/C(C(=O)N1CC(=O)O)=C\c2ccc(O)cc2
CACTVS 3.341	N[C@@H](CC(N)=O)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O
CACTVS 3.341	N[CH](CC(N)=O)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O
OpenEye OEToolkits 1.5.0	c1cc(ccc1\C=C/2\C(=O)N(C(=N2)[C@H](CC(=O)N)N)CC(=O)O)O

Name:

[(4Z)-2-[(1S)-1,3-DIAMINO-3-OXOPROPYL]-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID;
CHROMOPHORE (ASN-TYR-GLY)

ZINC:

ZINC000058638798

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).