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Summary Geometry Related PDB entries

DQH

Summary

Name:	(2R,3R)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-DIHYDRO-4H-CHROMEN-4-ONE
Synonyms:	(2R,3R)-TRANS-DIHYDROQUERCETIN
Formula:	C15 H12 O7
Formal charge:	0
Formula weight:	304.252 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one
OpenEye OEToolkits	1.5.0	(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C2c3c(OC(c1ccc(O)c(O)c1)C2O)cc(O)cc3O
SMILES_CANONICAL	CACTVS	3.341	O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3
SMILES	CACTVS	3.341	O[CH]1[CH](Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(c(cc1[C@@H]2[C@H](C(=O)c3c(cc(cc3O2)O)O)O)O)O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(cc1C2C(C(=O)c3c(cc(cc3O2)O)O)O)O)O
InChI	InChI	1.03	InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1
InChIKey	InChI	1.03	CXQWRCVTCMQVQX-LSDHHAIUSA-N

218500

PDB entries from 2024-04-17

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