2CW

4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hydroxy-2-methyl-1-nitroso-1-oxobutan-2-yl]benzamide

Created:	2013-09-20
Last modified:	2013-10-23

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1 entries where 2CW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	2
Bond Count	49
Aromatic Bond Count	12

2D diagram of 2CW

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Chemical Component Summary
Name	4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hydroxy-2-methyl-1-nitroso-1-oxobutan-2-yl]benzamide
Systematic Name (OpenEye OEToolkits)	4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(2S,3R)-2-methyl-1-nitroso-3-oxidanyl-1-oxidanylidene-butan-2-yl]benzamide
Formula	C₂₂ H₁₉ N₃ O₄
Molecular Weight	389.404
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=NC(=O)C(NC(=O)c2ccc(C#CC#Cc1ccc(N)cc1)cc2)(C)C(O)C
SMILES	CACTVS	3.385	C[CH](O)[C](C)(NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)N=O
SMILES	OpenEye OEToolkits	1.7.6	CC(C(C)(C(=O)N=O)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)O
Canonical SMILES	CACTVS	3.385	C[C@@H](O)[C@](C)(NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)N=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	C[C@H]([C@@](C)(C(=O)N=O)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)O
InChI	InChI	1.03	InChI=1S/C22H19N3O4/c1-15(26)22(2,21(28)25-29)24-20(27)18-11-7-16(8-12-18)5-3-4-6-17-9-13-19(23)14-10-17/h7-15,26H,23H2,1-2H3,(H,24,27)/t15-,22+/m1/s1
InChIKey	InChI	1.03	TVYJPPDJMQUKRB-QRQCRPRQSA-N

Related Resource References

Resource Name	Reference
PubChem	137348041

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