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Summary Geometry Related PDB entries

YPA

Summary

Name:	(S)-3-(4-(2-CARBAZOL-9-YL-ETHOXY)-PHENYL)-2-ETHOXY-PROPIONIC ACID
Formula:	C25 H25 N O4
Formal charge:	0
Formula weight:	403.47 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2S)-3-{4-[2-(9H-carbazol-9-yl)ethoxy]phenyl}-2-ethoxypropanoic acid
OpenEye OEToolkits	1.5.0	(2S)-3-[4-(2-carbazol-9-ylethoxy)phenyl]-2-ethoxy-propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(OCC)Cc4ccc(OCCn3c1ccccc1c2c3cccc2)cc4
SMILES_CANONICAL	CACTVS	3.341	CCO[C@@H](Cc1ccc(OCCn2c3ccccc3c4ccccc24)cc1)C(O)=O
SMILES	CACTVS	3.341	CCO[CH](Cc1ccc(OCCn2c3ccccc3c4ccccc24)cc1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCO[C@@H](Cc1ccc(cc1)OCCn2c3ccccc3c4c2cccc4)C(=O)O
SMILES	OpenEye OEToolkits	1.5.0	CCOC(Cc1ccc(cc1)OCCn2c3ccccc3c4c2cccc4)C(=O)O
InChI	InChI	1.03	InChI=1S/C25H25NO4/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-22-9-5-3-7-20(22)21-8-4-6-10-23(21)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m0/s1
InChIKey	InChI	1.03	WUZIMDSVRIBNNI-DEOSSOPVSA-N

225946

PDB entries from 2024-10-09

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