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Summary Geometry Related PDB entries

ON3

Summary

Name:	1-(4-{[(2S,3R)-2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]oxy}phenyl)cyclopropan ecarboxylic acid
Synonyms:	ONO-3080573
Formula:	C31 H34 O7
Formal charge:	0
Formula weight:	518.597 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(4-{[(2S,3R)-2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]oxy}phenyl)cyclopropanecarboxylic acid
OpenEye OEToolkits	1.9.2	1-[4-[(2S,3R)-2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxy-4-methyl-phenyl)-3-oxidanyl-propoxy]phenyl]cyclopropane-1-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(cc(c(c(c1)OC)C)OC)C(C(COc2ccc(cc2)C3(C(O)=O)CC3)OC4Cc5c(C4)cccc5)O
InChI	InChI	1.03	InChI=1S/C31H34O7/c1-19-26(35-2)16-22(17-27(19)36-3)29(32)28(38-25-14-20-6-4-5-7-21(20)15-25)18-37-24-10-8-23(9-11-24)31(12-13-31)30(33)34/h4-11,16-17,25,28-29,32H,12-15,18H2,1-3H3,(H,33,34)/t28-,29+/m0/s1
InChIKey	InChI	1.03	FVESDCZDESZGHA-URLMMPGGSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(cc(OC)c1C)[C@@H](O)[C@H](COc2ccc(cc2)C3(CC3)C(O)=O)OC4Cc5ccccc5C4
SMILES	CACTVS	3.385	COc1cc(cc(OC)c1C)[CH](O)[CH](COc2ccc(cc2)C3(CC3)C(O)=O)OC4Cc5ccccc5C4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1c(cc(cc1OC)[C@H]([C@H](COc2ccc(cc2)C3(CC3)C(=O)O)OC4Cc5ccccc5C4)O)OC
SMILES	OpenEye OEToolkits	1.9.2	Cc1c(cc(cc1OC)C(C(COc2ccc(cc2)C3(CC3)C(=O)O)OC4Cc5ccccc5C4)O)OC

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건을2024-07-10부터공개중

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