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Summary Geometry Related PDB entries

A1JGQ

Summary

Name:	ethyl 3-[2-[(2-fluorophenyl)amino]-2-oxidanylidene-ethyl]-5-methyl-4-oxidanylidene-thieno[2,3-d]pyrimidine-6-carboxylate
Formula:	C18 H16 F N3 O4 S
Formal charge:	0
Formula weight:	389.401 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	ethyl 3-[2-[(2-fluorophenyl)amino]-2-oxidanylidene-ethyl]-5-methyl-4-oxidanylidene-thieno[2,3-d]pyrimidine-6-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H16FN3O4S/c1-3-26-18(25)15-10(2)14-16(27-15)20-9-22(17(14)24)8-13(23)21-12-7-5-4-6-11(12)19/h4-7,9H,3,8H2,1-2H3,(H,21,23)
InChIKey	InChI	1.06	DZNORLMIVACGBN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOC(=O)c1sc2N=CN(CC(=O)Nc3ccccc3F)C(=O)c2c1C
SMILES	CACTVS	3.385	CCOC(=O)c1sc2N=CN(CC(=O)Nc3ccccc3F)C(=O)c2c1C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOC(=O)c1c(c2c(s1)N=CN(C2=O)CC(=O)Nc3ccccc3F)C
SMILES	OpenEye OEToolkits	2.0.7	CCOC(=O)c1c(c2c(s1)N=CN(C2=O)CC(=O)Nc3ccccc3F)C

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PDB entries from 2026-04-01

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