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Summary Geometry Related PDB entries

6DC

Summary

Name:	N-{2-cyano-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}propane-1-sulfonamide
Formula:	C19 H19 N5 O3 S
Formal charge:	0
Formula weight:	397.451 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{2-cyano-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}propane-1-sulfonamide
OpenEye OEToolkits	2.0.4	~{N}-[2-cyano-3-[(3-methyl-4-oxidanylidene-quinazolin-6-yl)amino]phenyl]propane-1-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCCS(=O)(=O)Nc1cccc(c1C#N)Nc2ccc3c(c2)C(N(C=N3)C)=O
InChI	InChI	1.03	InChI=1S/C19H19N5O3S/c1-3-9-28(26,27)23-18-6-4-5-17(15(18)11-20)22-13-7-8-16-14(10-13)19(25)24(2)12-21-16/h4-8,10,12,22-23H,3,9H2,1-2H3
InChIKey	InChI	1.03	VBLJFIYCXZTIPN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC[S](=O)(=O)Nc1cccc(Nc2ccc3N=CN(C)C(=O)c3c2)c1C#N
SMILES	CACTVS	3.385	CCC[S](=O)(=O)Nc1cccc(Nc2ccc3N=CN(C)C(=O)c3c2)c1C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CCCS(=O)(=O)Nc1cccc(c1C#N)Nc2ccc3c(c2)C(=O)N(C=N3)C
SMILES	OpenEye OEToolkits	2.0.4	CCCS(=O)(=O)Nc1cccc(c1C#N)Nc2ccc3c(c2)C(=O)N(C=N3)C

218853

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