0WT

(1R,5S,6s)-3-[5-chloro-6-ethyl-2-(pyrimidin-5-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine

Created:	2012-08-03
Last modified:	2013-02-08

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1 entries where 0WT is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	3
Bond Count	48
Aromatic Bond Count	16

2D diagram of 0WT

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Chemical Component Summary
Name	(1R,5S,6s)-3-[5-chloro-6-ethyl-2-(pyrimidin-5-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine
Systematic Name (OpenEye OEToolkits)	(1S,5R)-3-(5-chloranyl-6-ethyl-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine
Formula	C₁₇ H₁₈ Cl N₇ O
Molecular Weight	371.824
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc3c2c(nc(Oc1cncnc1)nc2nc3CC)N5CC4C(N)C4C5
SMILES	CACTVS	3.370	CCc1[nH]c2nc(Oc3cncnc3)nc(N4C[CH]5[CH](N)[CH]5C4)c2c1Cl
SMILES	OpenEye OEToolkits	1.7.6	CCc1c(c2c([nH]1)nc(nc2N3CC4C(C3)C4N)Oc5cncnc5)Cl
Canonical SMILES	CACTVS	3.370	CCc1[nH]c2nc(Oc3cncnc3)nc(N4C[C@H]5[C@H](N)[C@H]5C4)c2c1Cl
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCc1c(c2c([nH]1)nc(nc2N3C[C@@H]4[C@H](C3)C4N)Oc5cncnc5)Cl
InChI	InChI	1.03	InChI=1S/C17H18ClN7O/c1-2-11-13(18)12-15(22-11)23-17(26-8-3-20-7-21-4-8)24-16(12)25-5-9-10(6-25)14(9)19/h3-4,7,9-10,14H,2,5-6,19H2,1H3,(H,22,23,24)/t9-,10+,14+
InChIKey	InChI	1.03	YZRGALHCPBRTES-MSRIBSCDSA-N

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