BioLiP

PDB

BioLiP

PDB CCD ID:

4M9

Number of entries in BioLiP:

Chemical formula:

C18 H17 N5 O4

InChI:

InChI=1S/C18H17N5O4/c19-12(5-6-15(20)24)17-22-14(18(27)23(17)9-16(25)26)7-10-8-21-13-4-2-1-3-11(10)13/h1-4,7-8,19,21H,5-6,9H2,(H2,20,24)(H,25,26)/b14-7-,19-12+

InChIKey:

UOHBXOSUOAWUJS-VFODATLMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)CCC(=N)C1=NC(=Cc2c[nH]c3ccccc23)C(=O)N1CC(O)=O
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c(c[nH]2)C=C3C(=O)N(C(=N3)C(=N)CCC(=O)N)CC(=O)O
OpenEye OEToolkits 2.0.7	[H]/N=C(\CCC(=O)N)/C1=N/C(=C\c2c[nH]c3c2cccc3)/C(=O)N1CC(=O)O
ACDLabs 12.01	O=C1/C(N=C(N1CC=O)/C(CCC(=O)N)=N)=C/c2cnc3ccccc23
CACTVS 3.385	NC(=O)CCC(=N)C1=NC(=C\c2c[nH]c3ccccc23)/C(=O)N1CC(O)=O

Name:

(4Z)-4-imino-4-[(4Z)-4-(1H-indol-3-ylmethylidene)-5-oxo-1-(2-oxoethyl)-4,5-dihydro-1H-imidazol-2-yl]butanamide;
CHROMOPHORE (GLN-TRP-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).