KC7

(1R,2S,3R,5R)-3-((5-(benzyloxy)quinazolin-4-yl)amino)-5-(hydroxymethyl)cyclopentane-1,2-diol

Created:	2015-09-22
Last modified:	2016-10-05

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2 entries where KC7 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	4
Bond Count	54
Aromatic Bond Count	17

2D diagram of KC7

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Chemical Component Summary
Name	(1R,2S,3R,5R)-3-((5-(benzyloxy)quinazolin-4-yl)amino)-5-(hydroxymethyl)cyclopentane-1,2-diol
Systematic Name (OpenEye OEToolkits)	(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[(5-phenylmethoxyquinazolin-4-yl)amino]cyclopentane-1,2-diol
Formula	C₂₁ H₂₃ N₃ O₄
Molecular Weight	381.425
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC[CH]1C[CH](Nc2ncnc3cccc(OCc4ccccc4)c23)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)COc2cccc3c2c(ncn3)NC4CC(C(C4O)O)CO
Canonical SMILES	CACTVS	3.385	OC[C@H]1C[C@@H](Nc2ncnc3cccc(OCc4ccccc4)c23)[C@H](O)[C@@H]1O
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)COc2cccc3c2c(ncn3)N[C@@H]4C[C@@H]([C@H]([C@H]4O)O)CO
InChI	InChI	1.03	InChI=1S/C21H23N3O4/c25-10-14-9-16(20(27)19(14)26)24-21-18-15(22-12-23-21)7-4-8-17(18)28-11-13-5-2-1-3-6-13/h1-8,12,14,16,19-20,25-27H,9-11H2,(H,22,23,24)/t14-,16-,19-,20+/m1/s1
InChIKey	InChI	1.03	CFXPBFZKXXQRCM-FCNFAXOHSA-N

Related Resource References

Resource Name	Reference
PubChem	122172808

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