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Summary Geometry Related PDB entries

X5O

Summary

Name:	denifanstat
Synonyms:	4-{1-[(5M)-4-cyclobutyl-2-methyl-5-(5-methyl-4H-1,2,4-triazol-3-yl)benzene-1-carbonyl]piperidin-4-yl}benzonitrile
Formula:	C27 H29 N5 O
Formal charge:	0
Formula weight:	439.552 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{1-[(5M)-4-cyclobutyl-2-methyl-5-(5-methyl-4H-1,2,4-triazol-3-yl)benzene-1-carbonyl]piperidin-4-yl}benzonitrile
OpenEye OEToolkits	2.0.7	4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-4~{H}-1,2,4-triazol-3-yl)phenyl]carbonylpiperidin-4-yl]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1cc(c2nnc(C)[NH]2)c(cc1C)C1CCC1)N1CCC(CC1)c1ccc(C#N)cc1
InChI	InChI	1.06	InChI=1S/C27H29N5O/c1-17-14-24(22-4-3-5-22)25(26-29-18(2)30-31-26)15-23(17)27(33)32-12-10-21(11-13-32)20-8-6-19(16-28)7-9-20/h6-9,14-15,21-22H,3-5,10-13H2,1-2H3,(H,29,30,31)
InChIKey	InChI	1.06	BBGOSBDSLYHMRA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1[nH]c(nn1)c2cc(c(C)cc2C3CCC3)C(=O)N4CCC(CC4)c5ccc(cc5)C#N
SMILES	CACTVS	3.385	Cc1[nH]c(nn1)c2cc(c(C)cc2C3CCC3)C(=O)N4CCC(CC4)c5ccc(cc5)C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(c(cc1C(=O)N2CCC(CC2)c3ccc(cc3)C#N)c4[nH]c(nn4)C)C5CCC5
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(c(cc1C(=O)N2CCC(CC2)c3ccc(cc3)C#N)c4[nH]c(nn4)C)C5CCC5

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PDB entries from 2024-07-10

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