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Summary Geometry Related PDB entries

VHB

Summary

Name:	2-chloranyl-4-[[4-(1-methylpyrazol-4-yl)-2-oxidanylidene-1H-quinolin-6-yl]amino]pyridine-3-carbonitrile
Formula:	C19 H13 Cl N6 O
Formal charge:	0
Formula weight:	376.799 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C19H13ClN6O/c1-26-10-11(9-23-26)13-7-18(27)25-16-3-2-12(6-14(13)16)24-17-4-5-22-19(20)15(17)8-21/h2-7,9-10H,1H3,(H,22,24)(H,25,27)
InChIKey	InChI	1.03	SDOMHVYWCBCKFI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(cn1)C2=CC(=O)Nc3ccc(Nc4ccnc(Cl)c4C#N)cc23
SMILES	CACTVS	3.385	Cn1cc(cn1)C2=CC(=O)Nc3ccc(Nc4ccnc(Cl)c4C#N)cc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1cc(cn1)C2=CC(=O)Nc3c2cc(cc3)Nc4ccnc(c4C#N)Cl
SMILES	OpenEye OEToolkits	2.0.7	Cn1cc(cn1)C2=CC(=O)Nc3c2cc(cc3)Nc4ccnc(c4C#N)Cl

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PDB entries from 2024-09-11

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