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Summary Geometry Related PDB entries

O62

Summary

Name:	6-(4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)naphthalene-1-carboxylic acid
Formula:	C30 H23 Cl2 N O4
Formal charge:	0
Formula weight:	532.414 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	6-(4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)naphthalene-1-carboxylic acid
OpenEye OEToolkits	1.5.0	6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]naphthalene-1-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)c2cccc1cc(ccc12)c5ccc(OCc4c(onc4c3c(Cl)cccc3Cl)C(C)C)cc5
SMILES_CANONICAL	CACTVS	3.341	CC(C)c1onc(c1COc2ccc(cc2)c3ccc4c(cccc4C(O)=O)c3)c5c(Cl)cccc5Cl
SMILES	CACTVS	3.341	CC(C)c1onc(c1COc2ccc(cc2)c3ccc4c(cccc4C(O)=O)c3)c5c(Cl)cccc5Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc(cc3)c4ccc5c(c4)cccc5C(=O)O
SMILES	OpenEye OEToolkits	1.5.0	CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc(cc3)c4ccc5c(c4)cccc5C(=O)O
InChI	InChI	1.03	InChI=1S/C30H23Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)7-4-8-26(27)32)16-36-21-12-9-18(10-13-21)19-11-14-22-20(15-19)5-3-6-23(22)30(34)35/h3-15,17H,16H2,1-2H3,(H,34,35)
InChIKey	InChI	1.03	TUOXXRMLFZBSTB-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

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