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Summary Geometry Related PDB entries

3VF

Summary

Name:	N-[(2-cyanopyrimidin-4-yl)methyl]-3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-4-methoxybenzamide
Formula:	C24 H20 Cl2 N4 O3
Formal charge:	0
Formula weight:	483.347 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(2-cyanopyrimidin-4-yl)methyl]-3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-4-methoxybenzamide
OpenEye OEToolkits	1.9.2	3-[2-[3,5-bis(chloranyl)phenyl]-2-methyl-propanoyl]-N-[(2-cyanopyrimidin-4-yl)methyl]-4-methoxy-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1nc(ccn1)CNC(=O)c3ccc(OC)c(C(=O)C(c2cc(Cl)cc(Cl)c2)(C)C)c3
InChI	InChI	1.03	InChI=1S/C24H20Cl2N4O3/c1-24(2,15-9-16(25)11-17(26)10-15)22(31)19-8-14(4-5-20(19)33-3)23(32)29-13-18-6-7-28-21(12-27)30-18/h4-11H,13H2,1-3H3,(H,29,32)
InChIKey	InChI	1.03	WCQQOAFZCDVMEP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1C(=O)C(C)(C)c2cc(Cl)cc(Cl)c2)C(=O)NCc3ccnc(n3)C#N
SMILES	CACTVS	3.385	COc1ccc(cc1C(=O)C(C)(C)c2cc(Cl)cc(Cl)c2)C(=O)NCc3ccnc(n3)C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CC(C)(c1cc(cc(c1)Cl)Cl)C(=O)c2cc(ccc2OC)C(=O)NCc3ccnc(n3)C#N
SMILES	OpenEye OEToolkits	1.9.2	CC(C)(c1cc(cc(c1)Cl)Cl)C(=O)c2cc(ccc2OC)C(=O)NCc3ccnc(n3)C#N

222415

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