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Summary Geometry Related PDB entries

T72

Summary

Name:	3-(5-(3,5-bis(trifluoromethyl)phenyl)-4-phenyloxazol-2-yl)propanoic acid
Synonyms:	3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid
Formula:	C20 H13 F6 N O3
Formal charge:	0
Formula weight:	429.313 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H13F6NO3/c21-19(22,23)13-8-12(9-14(10-13)20(24,25)26)18-17(11-4-2-1-3-5-11)27-15(30-18)6-7-16(28)29/h1-5,8-10H,6-7H2,(H,28,29)
InChIKey	InChI	1.03	KMMWBOHSOIDNLP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)CCc1oc(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(n1)c3ccccc3
SMILES	CACTVS	3.385	OC(=O)CCc1oc(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(n1)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2c(oc(n2)CCC(=O)O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2c(oc(n2)CCC(=O)O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F

222415

數據於2024-07-10公開中

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