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Summary Geometry Related PDB entries

4TN

Summary

Name:	(2E)-3-[3-(3-ETHOXY-5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)-4-HYDROXYPHENYL]ACRYLIC ACID
Formula:	C25 H30 O4
Formal charge:	0
Formula weight:	394.503 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)\C=C\c3cc(c1c(OCC)cc2c(c1)C(CCC2(C)C)(C)C)c(O)cc3
SMILES_CANONICAL	CACTVS	3.341	CCOc1cc2c(cc1c3cc(\C=C\C(O)=O)ccc3O)C(C)(C)CCC2(C)C
SMILES	CACTVS	3.341	CCOc1cc2c(cc1c3cc(C=CC(O)=O)ccc3O)C(C)(C)CCC2(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCOc1cc2c(cc1c3cc(ccc3O)\C=C\C(=O)O)C(CCC2(C)C)(C)C
SMILES	OpenEye OEToolkits	1.5.0	CCOc1cc2c(cc1c3cc(ccc3O)C=CC(=O)O)C(CCC2(C)C)(C)C
InChI	InChI	1.03	InChI=1S/C25H30O4/c1-6-29-22-15-20-19(24(2,3)11-12-25(20,4)5)14-18(22)17-13-16(7-9-21(17)26)8-10-23(27)28/h7-10,13-15,26H,6,11-12H2,1-5H3,(H,27,28)/b10-8+
InChIKey	InChI	1.03	FXYICDGGLYXLPD-CSKARUKUSA-N

222415

PDB entries from 2024-07-10

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