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Summary Geometry Related PDB entries

WU6

Summary

Name:	methyl 3-{[(1P)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carbonyl]amino}-4-{[(3S)-hexan-3-yl]oxy}benzoate
Formula:	C26 H32 N4 O6
Formal charge:	0
Formula weight:	496.555 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl 3-{[(1P)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carbonyl]amino}-4-{[(3S)-hexan-3-yl]oxy}benzoate
OpenEye OEToolkits	2.0.7	methyl 3-[[1-(2,5-dimethoxyphenyl)-5-methyl-1,2,3-triazol-4-yl]carbonylamino]-4-[(3~{S})-hexan-3-yl]oxy-benzoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC)c1cc(NC(=O)c2nnn(c3cc(ccc3OC)OC)c2C)c(OC(CC)CCC)cc1
InChI	InChI	1.06	InChI=1S/C26H32N4O6/c1-7-9-18(8-2)36-22-12-10-17(26(32)35-6)14-20(22)27-25(31)24-16(3)30(29-28-24)21-15-19(33-4)11-13-23(21)34-5/h10-15,18H,7-9H2,1-6H3,(H,27,31)/t18-/m0/s1
InChIKey	InChI	1.06	BBIKGMAYADRVGI-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(OC)ccc3OC)C(=O)OC
SMILES	CACTVS	3.385	CCC[CH](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(OC)ccc3OC)C(=O)OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc(ccc3OC)OC)C)C(=O)OC
SMILES	OpenEye OEToolkits	2.0.7	CCCC(CC)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc(ccc3OC)OC)C)C(=O)OC

220760

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