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Summary Geometry Related PDB entries

4NX

Summary

Name:	(5R)-3,5-bis(4-chlorobenzyl)-4-(6-chloro-1H-indol-3-yl)-5-hydroxyfuran-2(5H)-one
Formula:	C26 H18 Cl3 N O3
Formal charge:	0
Formula weight:	498.785 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5R)-3,5-bis(4-chlorobenzyl)-4-(6-chloro-1H-indol-3-yl)-5-hydroxyfuran-2(5H)-one
OpenEye OEToolkits	1.9.2	(5R)-4-(6-chloranyl-1H-indol-3-yl)-3,5-bis[(4-chlorophenyl)methyl]-5-oxidanyl-furan-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1)CC2=C(C(OC2=O)(O)Cc3ccc(cc3)Cl)c4cnc5cc(Cl)ccc45
InChI	InChI	1.03	InChI=1S/C26H18Cl3NO3/c27-17-5-1-15(2-6-17)11-21-24(22-14-30-23-12-19(29)9-10-20(22)23)26(32,33-25(21)31)13-16-3-7-18(28)8-4-16/h1-10,12,14,30,32H,11,13H2/t26-/m1/s1
InChIKey	InChI	1.03	MLBSWDQJORDIOB-AREMUKBSSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@]1(Cc2ccc(Cl)cc2)OC(=O)C(=C1c3c[nH]c4cc(Cl)ccc34)Cc5ccc(Cl)cc5
SMILES	CACTVS	3.385	O[C]1(Cc2ccc(Cl)cc2)OC(=O)C(=C1c3c[nH]c4cc(Cl)ccc34)Cc5ccc(Cl)cc5
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(ccc1CC2=C([C@](OC2=O)(Cc3ccc(cc3)Cl)O)c4c[nH]c5c4ccc(c5)Cl)Cl
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1CC2=C(C(OC2=O)(Cc3ccc(cc3)Cl)O)c4c[nH]c5c4ccc(c5)Cl)Cl

227344

건을2024-11-13부터공개중

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