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Summary Geometry Related PDB entries

836

Summary

Name:	N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-nitro-2-(trifluoromethyl)benzamide
Formula:	C26 H24 F3 N7 O3
Formal charge:	0
Formula weight:	539.509 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	~{N}-methyl-~{N}-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-nitro-2-(trifluoromethyl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C26H24F3N7O3/c1-33(25(37)20-8-7-17(36(38)39)15-21(20)26(27,28)29)16-10-13-35(14-11-16)24-19-6-4-3-5-18(19)23(31-32-24)22-9-12-30-34(22)2/h3-9,12,15-16H,10-11,13-14H2,1-2H3
InChIKey	InChI	1.03	ZDEZQXNVPSUJHK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1nccc1c2nnc(N3CCC(CC3)N(C)C(=O)c4ccc(cc4C(F)(F)F)[N+]([O-])=O)c5ccccc25
SMILES	CACTVS	3.385	Cn1nccc1c2nnc(N3CCC(CC3)N(C)C(=O)c4ccc(cc4C(F)(F)F)[N+]([O-])=O)c5ccccc25
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cn1c(ccn1)c2c3ccccc3c(nn2)N4CCC(CC4)N(C)C(=O)c5ccc(cc5C(F)(F)F)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	2.0.6	Cn1c(ccn1)c2c3ccccc3c(nn2)N4CCC(CC4)N(C)C(=O)c5ccc(cc5C(F)(F)F)[N+](=O)[O-]

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