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Summary Geometry Related PDB entries

E3Q

Summary

Name:	1-cycloheptyl-3-{4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl}-4,4-dimethyl-4,5-dihydro- 1H-pyrazol-5-one
Formula:	C27 H34 N2 O4
Formal charge:	0
Formula weight:	450.57 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	2-cycloheptyl-5-[4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl]-4,4-dimethyl-pyrazol-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C27H34N2O4/c1-27(2)25(28-29(26(27)30)21-12-7-5-6-8-13-21)19-15-16-23(32-4)24(17-19)33-18-20-11-9-10-14-22(20)31-3/h9-11,14-17,21H,5-8,12-13,18H2,1-4H3
InChIKey	InChI	1.03	KQFIOHKLWWEPIB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccccc1COc2cc(ccc2OC)C3=NN(C4CCCCCC4)C(=O)C3(C)C
SMILES	CACTVS	3.385	COc1ccccc1COc2cc(ccc2OC)C3=NN(C4CCCCCC4)C(=O)C3(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC1(C(=NN(C1=O)C2CCCCCC2)c3ccc(c(c3)OCc4ccccc4OC)OC)C
SMILES	OpenEye OEToolkits	2.0.6	CC1(C(=NN(C1=O)C2CCCCCC2)c3ccc(c(c3)OCc4ccccc4OC)OC)C

221371

數據於2024-06-19公開中

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