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Summary Geometry Related PDB entries

3TN

Summary

Name:	(2E)-3-[4-HYDROXY-3-(3-METHOXY-5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)PHENYL]ACRYLIC ACID
Formula:	C24 H28 O4
Formal charge:	0
Formula weight:	380.477 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2E)-3-[4-hydroxy-3-(3-methoxy-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]prop-2-enoic acid
OpenEye OEToolkits	1.5.0	(E)-3-[4-hydroxy-3-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)\C=C\c3cc(c1c(OC)cc2c(c1)C(CCC2(C)C)(C)C)c(O)cc3
SMILES_CANONICAL	CACTVS	3.341	COc1cc2c(cc1c3cc(\C=C\C(O)=O)ccc3O)C(C)(C)CCC2(C)C
SMILES	CACTVS	3.341	COc1cc2c(cc1c3cc(C=CC(O)=O)ccc3O)C(C)(C)CCC2(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC1(CCC(c2c1cc(c(c2)OC)c3cc(ccc3O)\C=C\C(=O)O)(C)C)C
SMILES	OpenEye OEToolkits	1.5.0	CC1(CCC(c2c1cc(c(c2)OC)c3cc(ccc3O)C=CC(=O)O)(C)C)C
InChI	InChI	1.03	InChI=1S/C24H28O4/c1-23(2)10-11-24(3,4)19-14-21(28-5)17(13-18(19)23)16-12-15(6-8-20(16)25)7-9-22(26)27/h6-9,12-14,25H,10-11H2,1-5H3,(H,26,27)/b9-7+
InChIKey	InChI	1.03	HEFCFLAGDDRJLE-VQHVLOKHSA-N

222415

PDB entries from 2024-07-10

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