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Summary Geometry Related PDB entries

6I7

Summary

Name:	5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazole
Formula:	C25 H29 Cl N2 O2
Formal charge:	0
Formula weight:	424.963 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazole

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C25H29ClN2O2/c1-24(2)15-18(16-25(3,4)30-24)20-14-22(17-10-12-19(26)13-11-17)28(27-20)21-8-6-7-9-23(21)29-5/h6-14,18H,15-16H2,1-5H3
InChIKey	InChI	1.03	LDURKOGJFOYENC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccccc1n2nc(cc2c3ccc(Cl)cc3)C4CC(C)(C)OC(C)(C)C4
SMILES	CACTVS	3.385	COc1ccccc1n2nc(cc2c3ccc(Cl)cc3)C4CC(C)(C)OC(C)(C)C4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1(CC(CC(O1)(C)C)c2cc(n(n2)c3ccccc3OC)c4ccc(cc4)Cl)C
SMILES	OpenEye OEToolkits	2.0.7	CC1(CC(CC(O1)(C)C)c2cc(n(n2)c3ccccc3OC)c4ccc(cc4)Cl)C

222415

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