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Summary Geometry Related PDB entries

589

Summary

Name:	5-[2-(cyclohexylamino)pyridin-4-yl]-4-naphthalen-2-yl-2-(tetrahydro-2H-pyran-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
Formula:	C28 H31 N5 O2
Formal charge:	0
Formula weight:	469.578 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[2-(cyclohexylamino)pyridin-4-yl]-4-(naphthalen-2-yl)-2-(tetrahydro-2H-pyran-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
OpenEye OEToolkits	1.7.0	5-[2-(cyclohexylamino)pyridin-4-yl]-4-naphthalen-2-yl-2-(oxan-4-yl)-1,2,4-triazol-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C5N(N=C(c2ccnc(NC1CCCCC1)c2)N5c4cc3ccccc3cc4)C6CCOCC6
SMILES_CANONICAL	CACTVS	3.370	O=C1N(N=C(N1c2ccc3ccccc3c2)c4ccnc(NC5CCCCC5)c4)C6CCOCC6
SMILES	CACTVS	3.370	O=C1N(N=C(N1c2ccc3ccccc3c2)c4ccnc(NC5CCCCC5)c4)C6CCOCC6
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1ccc2cc(ccc2c1)N3C(=NN(C3=O)C4CCOCC4)c5ccnc(c5)NC6CCCCC6
SMILES	OpenEye OEToolkits	1.7.0	c1ccc2cc(ccc2c1)N3C(=NN(C3=O)C4CCOCC4)c5ccnc(c5)NC6CCCCC6
InChI	InChI	1.03	InChI=1S/C28H31N5O2/c34-28-32(25-11-10-20-6-4-5-7-21(20)18-25)27(31-33(28)24-13-16-35-17-14-24)22-12-15-29-26(19-22)30-23-8-2-1-3-9-23/h4-7,10-12,15,18-19,23-24H,1-3,8-9,13-14,16-17H2,(H,29,30)
InChIKey	InChI	1.03	YZJYYYWPZRYBLV-UHFFFAOYSA-N

226707

数据于2024-10-30公开中

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