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Summary Geometry Related PDB entries

Obsolete: WRS

WRS was replaced with SWF on

Summary

Name:	4-HYDROXY-3-[(1S,3S)-3-HYDROXY-1-PHENYLBUTYL]-2H-CHROMEN-2-ONE
Synonyms:	WARFARIN S-(-)
Formula:	C19 H18 O4
Formal charge:	0
Formula weight:	310.344 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-hydroxy-3-[(1S,3R)-3-hydroxy-1-phenylbutyl]-2H-chromen-2-one
OpenEye OEToolkits	1.5.0	4-hydroxy-3-[(1S,3R)-3-hydroxy-1-phenyl-butyl]chromen-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C2Oc1ccccc1C(O)=C2C(c3ccccc3)CC(O)C
SMILES_CANONICAL	CACTVS	3.341	C[C@@H](O)C[C@@H](c1ccccc1)C2=C(O)c3ccccc3OC2=O
SMILES	CACTVS	3.341	C[CH](O)C[CH](c1ccccc1)C2=C(O)c3ccccc3OC2=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@H](C[C@@H](c1ccccc1)C2=C(c3ccccc3OC2=O)O)O
SMILES	OpenEye OEToolkits	1.5.0	CC(CC(c1ccccc1)C2=C(c3ccccc3OC2=O)O)O
InChI	InChI	1.03	InChI=1S/C19H18O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,12,15,20-21H,11H2,1H3/t12-,15+/m1/s1
InChIKey	InChI	1.03	ZUJMMGHIYSAEOU-DOMZBBRYSA-N

225946

PDB entries from 2024-10-09

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