55K

1-({[(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}methyl)cyclopentanecarboxylic acid

Created:	2015-07-29
Last modified:	2016-01-13

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1 entries where 55K is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	0
Bond Count	53
Aromatic Bond Count	11

2D diagram of 55K

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Chemical Component Summary
Name	1-({[(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}methyl)cyclopentanecarboxylic acid
Systematic Name (OpenEye OEToolkits)	1-[[(1-ethyl-2-oxidanylidene-benzo[cd]indol-6-yl)sulfonylamino]methyl]cyclopentane-1-carboxylic acid
Formula	C₂₀ H₂₂ N₂ O₅ S
Molecular Weight	402.464
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1C(CCC1)(C(O)=O)CNS(=O)(c2c4c3c(cc2)N(C(c3ccc4)=O)CC)=O
SMILES	CACTVS	3.385	CCN1C(=O)c2cccc3c2c1ccc3[S](=O)(=O)NCC4(CCCC4)C(O)=O
SMILES	OpenEye OEToolkits	1.9.2	CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)NCC4(CCCC4)C(=O)O
Canonical SMILES	CACTVS	3.385	CCN1C(=O)c2cccc3c2c1ccc3[S](=O)(=O)NCC4(CCCC4)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.9.2	CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)NCC4(CCCC4)C(=O)O
InChI	InChI	1.03	InChI=1S/C20H22N2O5S/c1-2-22-15-8-9-16(13-6-5-7-14(17(13)15)18(22)23)28(26,27)21-12-20(19(24)25)10-3-4-11-20/h5-9,21H,2-4,10-12H2,1H3,(H,24,25)
InChIKey	InChI	1.03	QRVNUWSLHXSXMK-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	105539836
ChEMBL	CHEMBL3780462

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