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Summary Geometry Related PDB entries

VH5

Summary

Name:	2-chloranyl-4-[[4-(4-methylpiperazin-1-yl)-2-oxidanylidene-1H-quinolin-6-yl]amino]pyridine-3-carbonitrile
Formula:	C20 H19 Cl N6 O
Formal charge:	0
Formula weight:	394.857 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-chloranyl-4-[[4-(4-methylpiperazin-1-yl)-2-oxidanylidene-1~{H}-quinolin-6-yl]amino]pyridine-3-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H19ClN6O/c1-26-6-8-27(9-7-26)18-11-19(28)25-16-3-2-13(10-14(16)18)24-17-4-5-23-20(21)15(17)12-22/h2-5,10-11H,6-9H2,1H3,(H,23,24)(H,25,28)
InChIKey	InChI	1.03	SYEISTIQVVVHKQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)C2=CC(=O)Nc3ccc(Nc4ccnc(Cl)c4C#N)cc23
SMILES	CACTVS	3.385	CN1CCN(CC1)C2=CC(=O)Nc3ccc(Nc4ccnc(Cl)c4C#N)cc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1CCN(CC1)C2=CC(=O)Nc3c2cc(cc3)Nc4ccnc(c4C#N)Cl
SMILES	OpenEye OEToolkits	2.0.7	CN1CCN(CC1)C2=CC(=O)Nc3c2cc(cc3)Nc4ccnc(c4C#N)Cl

222415

PDB entries from 2024-07-10

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