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Summary Geometry Related PDB entries

03U

Summary

Name:	methyl 4-{[(2Z)-2-cyano-3-hydroxypent-2-enoyl]amino}-4'-fluorobiphenyl-2-carboxylate
Formula:	C20 H17 F N2 O4
Formal charge:	0
Formula weight:	368.358 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl 4-{[(2Z)-2-cyano-3-hydroxypent-2-enoyl]amino}-4'-fluorobiphenyl-2-carboxylate
OpenEye OEToolkits	1.7.2	methyl 5-[[(Z)-2-cyano-3-oxidanyl-pent-2-enoyl]amino]-2-(4-fluorophenyl)benzoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1cc(c(cc1)c2ccc(F)cc2)C(=O)OC)C(/C#N)=C(\O)CC
InChI	InChI	1.03	InChI=1S/C20H17FN2O4/c1-3-18(24)17(11-22)19(25)23-14-8-9-15(16(10-14)20(26)27-2)12-4-6-13(21)7-5-12/h4-10,24H,3H2,1-2H3,(H,23,25)/b18-17-
InChIKey	InChI	1.03	IYKUBGQVTQQVJG-ZCXUNETKSA-N
SMILES_CANONICAL	CACTVS	3.370	CCC(/O)=C(C#N)/C(=O)Nc1ccc(c2ccc(F)cc2)c(c1)C(=O)OC
SMILES	CACTVS	3.370	CCC(O)=C(C#N)C(=O)Nc1ccc(c2ccc(F)cc2)c(c1)C(=O)OC
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	CC/C(=C(\C#N)/C(=O)Nc1ccc(c(c1)C(=O)OC)c2ccc(cc2)F)/O
SMILES	OpenEye OEToolkits	1.7.2	CCC(=C(C#N)C(=O)Nc1ccc(c(c1)C(=O)OC)c2ccc(cc2)F)O

218196

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