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Summary Geometry Related PDB entries

21O

Summary

Name:	{(1R)-3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl}propanedioic acid
Formula:	C19 H15 F3 O5
Formal charge:	0
Formula weight:	380.315 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	{(1R)-3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl}propanedioic acid
OpenEye OEToolkits	1.9.2	2-[(1R)-3-oxidanylidene-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]propanedioic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c2ccc(C(=O)CC(c1ccccc1)C(C(=O)O)C(=O)O)cc2
InChI	InChI	1.03	InChI=1S/C19H15F3O5/c20-19(21,22)13-8-6-12(7-9-13)15(23)10-14(11-4-2-1-3-5-11)16(17(24)25)18(26)27/h1-9,14,16H,10H2,(H,24,25)(H,26,27)/t14-/m0/s1
InChIKey	InChI	1.03	MLJPLHGJBUWCBA-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)C([C@@H](CC(=O)c1ccc(cc1)C(F)(F)F)c2ccccc2)C(O)=O
SMILES	CACTVS	3.385	OC(=O)C([CH](CC(=O)c1ccc(cc1)C(F)(F)F)c2ccccc2)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc(cc1)[C@H](CC(=O)c2ccc(cc2)C(F)(F)F)C(C(=O)O)C(=O)O
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)C(CC(=O)c2ccc(cc2)C(F)(F)F)C(C(=O)O)C(=O)O

222415

數據於2024-07-10公開中

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