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Summary Geometry Related PDB entries

WD3

Summary

Name:	3-[2-[[5-chloranyl-2-[(3-fluorophenyl)methylamino]phenyl]methyl]-4-oxidanylidene-3~{H}-quinazolin-7-yl]prop-2-enoic acid
Formula:	C25 H19 Cl F N3 O3
Formal charge:	0
Formula weight:	463.888 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3-[2-[[5-chloranyl-2-[(3-fluorophenyl)methylamino]phenyl]methyl]-4-oxidanylidene-3~{H}-quinazolin-7-yl]prop-2-enoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H19ClFN3O3/c26-18-6-8-21(28-14-16-2-1-3-19(27)10-16)17(12-18)13-23-29-22-11-15(5-9-24(31)32)4-7-20(22)25(33)30-23/h1-12,28H,13-14H2,(H,31,32)(H,29,30,33)/b9-5+
InChIKey	InChI	1.06	GAOVVHYYICHQJM-WEVVVXLNSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)/C=C/c1ccc2C(=O)NC(=Nc2c1)Cc3cc(Cl)ccc3NCc4cccc(F)c4
SMILES	CACTVS	3.385	OC(=O)C=Cc1ccc2C(=O)NC(=Nc2c1)Cc3cc(Cl)ccc3NCc4cccc(F)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)F)CNc2ccc(cc2CC3=Nc4cc(ccc4C(=O)N3)C=CC(=O)O)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)F)CNc2ccc(cc2CC3=Nc4cc(ccc4C(=O)N3)C=CC(=O)O)Cl

250835

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