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Summary Geometry Related PDB entries

A1AN9

Summary

Name:	N-{2-chloro-3-[(3,5-dimethyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]-4-fluorophenyl}-3-fluoropropane-1-sulfonamide
Formula:	C19 H19 Cl F2 N4 O3 S
Formal charge:	0
Formula weight:	456.894 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{2-chloro-3-[(3,5-dimethyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]-4-fluorophenyl}-3-fluoropropane-1-sulfonamide
OpenEye OEToolkits	2.0.7	~{N}-[2-chloranyl-3-[(3,5-dimethyl-4-oxidanylidene-quinazolin-6-yl)amino]-4-fluoranyl-phenyl]-3-fluoranyl-propane-1-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FCCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3N=CN(C)C(=O)c3c2C)c1Cl
InChI	InChI	1.06	InChI=1S/C19H19ClF2N4O3S/c1-11-13(6-7-14-16(11)19(27)26(2)10-23-14)24-18-12(22)4-5-15(17(18)20)25-30(28,29)9-3-8-21/h4-7,10,24-25H,3,8-9H2,1-2H3
InChIKey	InChI	1.06	VVLVISDSGRHLMB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C=Nc2ccc(Nc3c(F)ccc(N[S](=O)(=O)CCCF)c3Cl)c(C)c2C1=O
SMILES	CACTVS	3.385	CN1C=Nc2ccc(Nc3c(F)ccc(N[S](=O)(=O)CCCF)c3Cl)c(C)c2C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(ccc2c1C(=O)N(C=N2)C)Nc3c(ccc(c3Cl)NS(=O)(=O)CCCF)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(ccc2c1C(=O)N(C=N2)C)Nc3c(ccc(c3Cl)NS(=O)(=O)CCCF)F

224931

數據於2024-09-11公開中

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