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Summary

Name:	(1P)-N-(5-tert-butyl-2-{[(2S)-pentan-2-yl]oxy}phenyl)-1-(2-methoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
Formula:	C27 H36 N4 O3
Formal charge:	0
Formula weight:	464.6 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1P)-N-(5-tert-butyl-2-{[(2S)-pentan-2-yl]oxy}phenyl)-1-(2-methoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-[5-~{tert}-butyl-2-[(2~{S})-pentan-2-yl]oxy-phenyl]-1-(2-methoxy-5-methyl-phenyl)-5-methyl-1,2,3-triazole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)(C)c1cc(NC(=O)c2nnn(c3cc(C)ccc3OC)c2C)c(OC(C)CCC)cc1
InChI	InChI	1.06	InChI=1S/C27H36N4O3/c1-9-10-18(3)34-23-14-12-20(27(5,6)7)16-21(23)28-26(32)25-19(4)31(30-29-25)22-15-17(2)11-13-24(22)33-8/h11-16,18H,9-10H2,1-8H3,(H,28,32)/t18-/m0/s1
InChIKey	InChI	1.06	UOXKTTLWMUQDFC-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC[C@H](C)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(C)ccc3OC)C(C)(C)C
SMILES	CACTVS	3.385	CCC[CH](C)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(C)ccc3OC)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC[C@H](C)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc(ccc3OC)C)C)C(C)(C)C
SMILES	OpenEye OEToolkits	2.0.7	CCCC(C)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc(ccc3OC)C)C)C(C)(C)C

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PDB entries from 2024-07-10

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