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Summary Geometry Related PDB entries

0YU

Summary

Name:	N~4~-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N~1~-[4-(1H-imidazol-2-yl)phenyl]-2-nitrobenzene-1,4-dicarboxamide
Formula:	C26 H21 N7 O4
Formal charge:	0
Formula weight:	495.489 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N~4~-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N~1~-[4-(1H-imidazol-2-yl)phenyl]-2-nitrobenzene-1,4-dicarboxamide
OpenEye OEToolkits	1.7.6	N4-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N1-[4-(1H-imidazol-2-yl)phenyl]-2-nitro-benzene-1,4-dicarboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-][N+](=O)c3c(C(=O)Nc2ccc(c1nccn1)cc2)ccc(c3)C(=O)Nc5ccc(C4=NCCN4)cc5
InChI	InChI	1.03	InChI=1S/C26H21N7O4/c34-25(31-19-6-1-16(2-7-19)23-27-11-12-28-23)18-5-10-21(22(15-18)33(36)37)26(35)32-20-8-3-17(4-9-20)24-29-13-14-30-24/h1-10,13-15H,11-12H2,(H,27,28)(H,29,30)(H,31,34)(H,32,35)
InChIKey	InChI	1.03	OPTOKWNMZJTIEO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	[O-][N+](=O)c1cc(ccc1C(=O)Nc2ccc(cc2)c3[nH]ccn3)C(=O)Nc4ccc(cc4)C5=NCCN5
SMILES	CACTVS	3.370	[O-][N+](=O)c1cc(ccc1C(=O)Nc2ccc(cc2)c3[nH]ccn3)C(=O)Nc4ccc(cc4)C5=NCCN5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(ccc1c2[nH]ccn2)NC(=O)c3ccc(cc3[N+](=O)[O-])C(=O)Nc4ccc(cc4)C5=NCCN5
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1c2[nH]ccn2)NC(=O)c3ccc(cc3[N+](=O)[O-])C(=O)Nc4ccc(cc4)C5=NCCN5

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