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Summary Geometry Related PDB entries

7NG

Summary

Name:	5-[3-(tert-butylcarbamoyl)phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide
Formula:	C28 H29 F N4 O3
Formal charge:	0
Formula weight:	488.553 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[3-(tert-butylcarbamoyl)phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide
OpenEye OEToolkits	2.0.6	5-[3-(~{tert}-butylcarbamoyl)phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-~{N}-methyl-furo[2,3-b]pyridine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c24oc(c1ccc(cc1)F)c(C(=O)NC)c2cc(c3cccc(c3)C(=O)NC(C)(C)C)c(n4)NCC
InChI	InChI	1.03	InChI=1S/C28H29FN4O3/c1-6-31-24-20(17-8-7-9-18(14-17)25(34)33-28(2,3)4)15-21-22(26(35)30-5)23(36-27(21)32-24)16-10-12-19(29)13-11-16/h7-15H,6H2,1-5H3,(H,30,35)(H,31,32)(H,33,34)
InChIKey	InChI	1.03	WDGCNGHMLOOKQZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCNc1nc2oc(c3ccc(F)cc3)c(C(=O)NC)c2cc1c4cccc(c4)C(=O)NC(C)(C)C
SMILES	CACTVS	3.385	CCNc1nc2oc(c3ccc(F)cc3)c(C(=O)NC)c2cc1c4cccc(c4)C(=O)NC(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCNc1c(cc2c(c(oc2n1)c3ccc(cc3)F)C(=O)NC)c4cccc(c4)C(=O)NC(C)(C)C
SMILES	OpenEye OEToolkits	2.0.6	CCNc1c(cc2c(c(oc2n1)c3ccc(cc3)F)C(=O)NC)c4cccc(c4)C(=O)NC(C)(C)C

222415

数据于2024-07-10公开中

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