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Summary Geometry Related PDB entries

67T

Summary

Name:	2,4-diamino-6-{[(1S)-1-(5-chloro-4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)ethyl]amino}pyrimidine-5-carbonitrile
Formula:	C21 H17 Cl N8 O
Formal charge:	0
Formula weight:	432.866 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2,4-diamino-6-{[(1S)-1-(5-chloro-4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)ethyl]amino}pyrimidine-5-carbonitrile
OpenEye OEToolkits	2.0.4	2,4-bis(azanyl)-6-[[(1~{S})-1-(5-chloranyl-4-oxidanylidene-3-phenyl-quinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C2(=O)c1c(cccc1Cl)N=C(N2c3ccccc3)C(C)Nc4c(C#N)c(nc(n4)N)N
InChI	InChI	1.03	InChI=1S/C21H17ClN8O/c1-11(26-18-13(10-23)17(24)28-21(25)29-18)19-27-15-9-5-8-14(22)16(15)20(31)30(19)12-6-3-2-4-7-12/h2-9,11H,1H3,(H5,24,25,26,28,29)/t11-/m0/s1
InChIKey	InChI	1.03	QQBVZBSMGUVONA-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](Nc1nc(N)nc(N)c1C#N)C2=Nc3cccc(Cl)c3C(=O)N2c4ccccc4
SMILES	CACTVS	3.385	C[CH](Nc1nc(N)nc(N)c1C#N)C2=Nc3cccc(Cl)c3C(=O)N2c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	C[C@@H](C1=Nc2cccc(c2C(=O)N1c3ccccc3)Cl)Nc4c(c(nc(n4)N)N)C#N
SMILES	OpenEye OEToolkits	2.0.4	CC(C1=Nc2cccc(c2C(=O)N1c3ccccc3)Cl)Nc4c(c(nc(n4)N)N)C#N

220113

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