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Summary Geometry Related PDB entries

89P

Summary

Name:	6-(4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)quinoline-2-carboxylic acid
Formula:	C29 H22 Cl2 N2 O4
Formal charge:	0
Formula weight:	533.402 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)quinoline-2-carboxylic acid
OpenEye OEToolkits	1.7.0	6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]quinoline-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c5nc1c(cc(cc1)c4ccc(OCc3c(onc3c2c(Cl)cccc2Cl)C(C)C)cc4)cc5
SMILES_CANONICAL	CACTVS	3.370	CC(C)c1onc(c1COc2ccc(cc2)c3ccc4nc(ccc4c3)C(O)=O)c5c(Cl)cccc5Cl
SMILES	CACTVS	3.370	CC(C)c1onc(c1COc2ccc(cc2)c3ccc4nc(ccc4c3)C(O)=O)c5c(Cl)cccc5Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc(cc3)c4ccc5c(c4)ccc(n5)C(=O)O
SMILES	OpenEye OEToolkits	1.7.0	CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc(cc3)c4ccc5c(c4)ccc(n5)C(=O)O
InChI	InChI	1.03	InChI=1S/C29H22Cl2N2O4/c1-16(2)28-21(27(33-37-28)26-22(30)4-3-5-23(26)31)15-36-20-10-6-17(7-11-20)18-8-12-24-19(14-18)9-13-25(32-24)29(34)35/h3-14,16H,15H2,1-2H3,(H,34,35)
InChIKey	InChI	1.03	SZUHDKKQQZPOGX-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

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