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Summary Geometry Related PDB entries

YSQ

Summary

Name:	4,4'-{pyridine-2,6-diylbis[carbonyl-(1E)-hydrazin-2-yl-1-ylidene-(E)-methanylylidene]}bis(1-methylquinolin-1-ium)
Formula:	C29 H25 N7 O2
Formal charge:	2
Formula weight:	503.555 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4,4'-{pyridine-2,6-diylbis[carbonyl-(1E)-hydrazin-2-yl-1-ylidene-(E)-methanylylidene]}bis(1-methylquinolin-1-ium)
OpenEye OEToolkits	2.0.7	~{N}2,~{N}6-bis[(~{E})-(1-methylquinolin-1-ium-4-yl)methylideneamino]pyridine-2,6-dicarboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N/N=C/c1cc[n+](C)c2ccccc21)c1cccc(n1)C(=O)N/N=C/c1cc[n+](C)c2ccccc21
InChI	InChI	1.06	InChI=1S/C29H23N7O2/c1-35-16-14-20(22-8-3-5-12-26(22)35)18-30-33-28(37)24-10-7-11-25(32-24)29(38)34-31-19-21-15-17-36(2)27-13-6-4-9-23(21)27/h3-19H,1-2H3/p+2
InChIKey	InChI	1.06	CVURQMOLKNHXLB-UHFFFAOYSA-P
SMILES_CANONICAL	CACTVS	3.385	C[n+]1ccc(\C=N\NC(=O)c2cccc(n2)C(=O)N/N=C/c3cc[n+](C)c4ccccc34)c5ccccc15
SMILES	CACTVS	3.385	C[n+]1ccc(C=NNC(=O)c2cccc(n2)C(=O)NN=Cc3cc[n+](C)c4ccccc34)c5ccccc15
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[n+]1c2c(c(cc1)/C=N/NC(=O)c3nc(ccc3)C(=O)N/N=C/c4c5c([n+](cc4)C)cccc5)cccc2
SMILES	OpenEye OEToolkits	2.0.7	C[n+]1ccc(c2c1cccc2)C=NNC(=O)c3cccc(n3)C(=O)NN=Cc4cc[n+](c5c4cccc5)C

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PDB entries from 2024-08-07

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