YET

1-cyano-2-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine

Created:	2009-06-09
Last modified:	2011-06-04

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1 entries where YET is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	60
Chiral Atom Count	1
Bond Count	63
Aromatic Bond Count	10

2D diagram of YET

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Chemical Component Summary
Name	1-cyano-2-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
Systematic Name (OpenEye OEToolkits)	3-cyano-2-(2-methyl-1-benzofuran-5-yl)-1-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-yl-ethyl)azepan-3-yl]guanidine
Formula	C₂₃ H₂₈ N₆ O₃
Molecular Weight	436.507
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C2N(CC(=O)N1CCCC1)CCCCC2NC(=N\c4cc3c(oc(c3)C)cc4)/NC#N
SMILES	CACTVS	3.341	Cc1oc2ccc(cc2c1)N=C(NC#N)N[CH]3CCCCN(CC(=O)N4CCCC4)C3=O
SMILES	OpenEye OEToolkits	1.5.0	Cc1cc2cc(ccc2o1)N=C(NC#N)NC3CCCCN(C3=O)CC(=O)N4CCCC4
Canonical SMILES	CACTVS	3.341	Cc1oc2ccc(cc2c1)N=C(NC#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cc1cc2cc(ccc2o1)/N=C(/NC#N)\N[C@H]3CCCCN(C3=O)CC(=O)N4CCCC4
InChI	InChI	1.03	InChI=1S/C23H28N6O3/c1-16-12-17-13-18(7-8-20(17)32-16)26-23(25-15-24)27-19-6-2-3-11-29(22(19)31)14-21(30)28-9-4-5-10-28/h7-8,12-13,19H,2-6,9-11,14H2,1H3,(H2,25,26,27)/t19-/m0/s1
InChIKey	InChI	1.03	BQUXAJWDRCSKFN-IBGZPJMESA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL551991
PubChem	44249821
ChEMBL	CHEMBL551991

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