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Summary Geometry Related PDB entries

KID

Summary

Name:	2-[4-(aminomethyl)-4-methyl-piperidin-1-yl]-5-[2,3-bis(chloranyl)phenyl]-3-methyl-pyrrolo[2,1-f][1,2,4]triazin-4-one
Formula:	C20 H23 Cl2 N5 O
Formal charge:	0
Formula weight:	420.336 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-[4-(aminomethyl)-4-methyl-piperidin-1-yl]-5-[2,3-bis(chloranyl)phenyl]-3-methyl-pyrrolo[2,1-f][1,2,4]triazin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H23Cl2N5O/c1-20(12-23)7-10-26(11-8-20)19-24-27-9-6-14(17(27)18(28)25(19)2)13-4-3-5-15(21)16(13)22/h3-6,9H,7-8,10-12,23H2,1-2H3
InChIKey	InChI	1.06	CURVWOSSQXPKOR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)c2n(ccc2c3cccc(Cl)c3Cl)N=C1N4CCC(C)(CN)CC4
SMILES	CACTVS	3.385	CN1C(=O)c2n(ccc2c3cccc(Cl)c3Cl)N=C1N4CCC(C)(CN)CC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1(CCN(CC1)C2=Nn3ccc(c3C(=O)N2C)c4cccc(c4Cl)Cl)CN
SMILES	OpenEye OEToolkits	2.0.7	CC1(CCN(CC1)C2=Nn3ccc(c3C(=O)N2C)c4cccc(c4Cl)Cl)CN

223532

数据于2024-08-07公开中

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