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Summary Geometry Related PDB entries

442

Summary

Name:	2-[3,5-DIBROMO-4-(4-HYDROXY-3-{HYDROXY[(2-PHENYLETHYL)AMINO]METHYL}PHENOXY)PHENYL]ETHANE-1,1-DIOL
Synonyms:	[3,5-DIBROMO-4-(4-HYDROXY-3-PHENETHYLCARBAMOYL-PHENOXY)-PHENYL]-ACETIC ACID
Formula:	C23 H23 Br2 N O5
Formal charge:	0
Formula weight:	553.24 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-[3,5-dibromo-4-(4-hydroxy-3-{(R)-hydroxy[(2-phenylethyl)amino]methyl}phenoxy)phenyl]ethane-1,1-diol
OpenEye OEToolkits	1.5.0	2-[3,5-dibromo-4-[4-hydroxy-3-[hydroxy-(phenethylamino)methyl]phenoxy]phenyl]ethane-1,1-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Brc3cc(cc(Br)c3Oc1cc(c(O)cc1)C(O)NCCc2ccccc2)CC(O)O
SMILES_CANONICAL	CACTVS	3.341	OC(O)Cc1cc(Br)c(Oc2ccc(O)c(c2)[C@@H](O)NCCc3ccccc3)c(Br)c1
SMILES	CACTVS	3.341	OC(O)Cc1cc(Br)c(Oc2ccc(O)c(c2)[CH](O)NCCc3ccccc3)c(Br)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CCNC(c2cc(ccc2O)Oc3c(cc(cc3Br)CC(O)O)Br)O
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CCNC(c2cc(ccc2O)Oc3c(cc(cc3Br)CC(O)O)Br)O
InChI	InChI	1.03	InChI=1S/C23H23Br2NO5/c24-18-10-15(12-21(28)29)11-19(25)22(18)31-16-6-7-20(27)17(13-16)23(30)26-9-8-14-4-2-1-3-5-14/h1-7,10-11,13,21,23,26-30H,8-9,12H2
InChIKey	InChI	1.03	KIRQJXNQGZAKGR-UHFFFAOYSA-N

223790

PDB entries from 2024-08-14

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