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Summary Geometry Related PDB entries

68R

Summary

Name:	2-[(1S)-1-({6-amino-5-[(1H-pyrazol-4-yl)ethynyl]pyrimidin-4-yl}amino)ethyl]-5-chloro-3-phenylquinazolin-4(3H)-one
Formula:	C25 H19 Cl N8 O
Formal charge:	0
Formula weight:	482.924 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[(1S)-1-({6-amino-5-[(1H-pyrazol-4-yl)ethynyl]pyrimidin-4-yl}amino)ethyl]-5-chloro-3-phenylquinazolin-4(3H)-one
OpenEye OEToolkits	2.0.4	2-[(1~{S})-1-[[6-azanyl-5-[2-(1~{H}-pyrazol-4-yl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloranyl-3-phenyl-quinazolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C2(N(c1ccccc1)C(=Nc3cccc(Cl)c23)C(C)Nc4c(c(N)ncn4)C#Cc5cnnc5)=O
InChI	InChI	1.03	InChI=1S/C25H19ClN8O/c1-15(32-23-18(22(27)28-14-29-23)11-10-16-12-30-31-13-16)24-33-20-9-5-8-19(26)21(20)25(35)34(24)17-6-3-2-4-7-17/h2-9,12-15H,1H3,(H,30,31)(H3,27,28,29,32)/t15-/m0/s1
InChIKey	InChI	1.03	QSVWZWFVMMFIJE-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](Nc1ncnc(N)c1C#Cc2c[nH]nc2)C3=Nc4cccc(Cl)c4C(=O)N3c5ccccc5
SMILES	CACTVS	3.385	C[CH](Nc1ncnc(N)c1C#Cc2c[nH]nc2)C3=Nc4cccc(Cl)c4C(=O)N3c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	C[C@@H](C1=Nc2cccc(c2C(=O)N1c3ccccc3)Cl)Nc4c(c(ncn4)N)C#Cc5c[nH]nc5
SMILES	OpenEye OEToolkits	2.0.4	CC(C1=Nc2cccc(c2C(=O)N1c3ccccc3)Cl)Nc4c(c(ncn4)N)C#Cc5c[nH]nc5

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