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Summary Geometry Related PDB entries

D30

Summary

Name:	[(4-{[2-(pent-2-yn-1-yloxy)-4-{[4-(trifluoromethyl)phenoxy]methyl}phenyl]sulfanyl}-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetic acid
Formula:	C31 H29 F3 O5 S
Formal charge:	0
Formula weight:	570.619 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	[(4-{[2-(pent-2-yn-1-yloxy)-4-{[4-(trifluoromethyl)phenoxy]methyl}phenyl]sulfanyl}-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetic acid
OpenEye OEToolkits	1.5.0	2-[[4-[2-pent-2-ynoxy-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC(F)(F)c4ccc(OCc3ccc(Sc1c2c(c(OCC(=O)O)cc1)CCCC2)c(OCC#CCC)c3)cc4
SMILES_CANONICAL	CACTVS	3.341	CCC#CCOc1cc(COc2ccc(cc2)C(F)(F)F)ccc1Sc3ccc(OCC(O)=O)c4CCCCc34
SMILES	CACTVS	3.341	CCC#CCOc1cc(COc2ccc(cc2)C(F)(F)F)ccc1Sc3ccc(OCC(O)=O)c4CCCCc34
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCC#CCOc1cc(ccc1Sc2ccc(c3c2CCCC3)OCC(=O)O)COc4ccc(cc4)C(F)(F)F
SMILES	OpenEye OEToolkits	1.5.0	CCC#CCOc1cc(ccc1Sc2ccc(c3c2CCCC3)OCC(=O)O)COc4ccc(cc4)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C31H29F3O5S/c1-2-3-6-17-37-27-18-21(19-38-23-12-10-22(11-13-23)31(32,33)34)9-15-29(27)40-28-16-14-26(39-20-30(35)36)24-7-4-5-8-25(24)28/h9-16,18H,2,4-5,7-8,17,19-20H2,1H3,(H,35,36)
InChIKey	InChI	1.03	SIHDSSYICQEWRS-UHFFFAOYSA-N

218853

PDB entries from 2024-04-24

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