XK2

[4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-HEXAHYDRO-5,6-DIHYDROXY-1,3-BIS[2-NAPHTHYL-METHYL]-4,7-BIS(PHENYLMETHYL)-2H-1,3-DIAZEPIN-2-ONE

Created:	1999-07-08
Last modified:	2011-06-04

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1 entries where XK2 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	84
Chiral Atom Count	4
Bond Count	90
Aromatic Bond Count	34

2D diagram of XK2

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Chemical Component Summary
Name	[4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-HEXAHYDRO-5,6-DIHYDROXY-1,3-BIS[2-NAPHTHYL-METHYL]-4,7-BIS(PHENYLMETHYL)-2H-1,3-DIAZEPIN-2-ONE
Systematic Name (OpenEye OEToolkits)	(4R,5S,6S,7R)-5,6-dihydroxy-1,3-bis(naphthalen-2-ylmethyl)-4,7-bis(phenylmethyl)-1,3-diazepan-2-one
Formula	C₄₁ H₃₈ N₂ O₃
Molecular Weight	606.752
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1N(C(C(O)C(O)C(N1Cc3cc2ccccc2cc3)Cc4ccccc4)Cc5ccccc5)Cc7cc6ccccc6cc7
SMILES	CACTVS	3.341	O[CH]1[CH](O)[CH](Cc2ccccc2)N(Cc3ccc4ccccc4c3)C(=O)N(Cc5ccc6ccccc6c5)[CH]1Cc7ccccc7
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CC2C(C(C(N(C(=O)N2Cc3ccc4ccccc4c3)Cc5ccc6ccccc6c5)Cc7ccccc7)O)O
Canonical SMILES	CACTVS	3.341	O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc3ccc4ccccc4c3)C(=O)N(Cc5ccc6ccccc6c5)[C@@H]1Cc7ccccc7
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2Cc3ccc4ccccc4c3)Cc5ccc6ccccc6c5)Cc7ccccc7)O)O
InChI	InChI	1.03	InChI=1S/C41H38N2O3/c44-39-37(25-29-11-3-1-4-12-29)42(27-31-19-21-33-15-7-9-17-35(33)23-31)41(46)43(38(40(39)45)26-30-13-5-2-6-14-30)28-32-20-22-34-16-8-10-18-36(34)24-32/h1-24,37-40,44-45H,25-28H2/t37-,38-,39+,40+/m1/s1
InChIKey	InChI	1.03	VUYPJDFAKYXJEV-WESAGZJESA-N

Related Resource References

Resource Name	Reference
PubChem	446153
ChEMBL	CHEMBL33647

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