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Summary Geometry Related PDB entries

H5Y

Summary

Name:	2-[4-{[2-(dimethylamino)ethyl](ethyl)carbamoyl}-5-(4-methoxyphenyl)-1H-pyrazol-1-yl]pyridine-4-carboxylic acid
Formula:	C23 H27 N5 O4
Formal charge:	0
Formula weight:	437.492 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[4-{[2-(dimethylamino)ethyl](ethyl)carbamoyl}-5-(4-methoxyphenyl)-1H-pyrazol-1-yl]pyridine-4-carboxylic acid
OpenEye OEToolkits	2.0.6	2-[4-[2-(dimethylamino)ethyl-ethyl-carbamoyl]-5-(4-methoxyphenyl)pyrazol-1-yl]pyridine-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(OC)ccc(c1c(cnn1c2cc(C(=O)O)ccn2)C(=O)N(CCN(C)C)CC)cc3
InChI	InChI	1.03	InChI=1S/C23H27N5O4/c1-5-27(13-12-26(2)3)22(29)19-15-25-28(20-14-17(23(30)31)10-11-24-20)21(19)16-6-8-18(32-4)9-7-16/h6-11,14-15H,5,12-13H2,1-4H3,(H,30,31)
InChIKey	InChI	1.03	ICCHWGKLRKRQKD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN(CCN(C)C)C(=O)c1cnn(c2cc(ccn2)C(O)=O)c1c3ccc(OC)cc3
SMILES	CACTVS	3.385	CCN(CCN(C)C)C(=O)c1cnn(c2cc(ccn2)C(O)=O)c1c3ccc(OC)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCN(CCN(C)C)C(=O)c1cnn(c1c2ccc(cc2)OC)c3cc(ccn3)C(=O)O
SMILES	OpenEye OEToolkits	2.0.6	CCN(CCN(C)C)C(=O)c1cnn(c1c2ccc(cc2)OC)c3cc(ccn3)C(=O)O

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