7DN

2-{2-[(1S,2S)-2-{[1-(8-methylquinolin-2-yl)piperidine-4-carbonyl]amino}cyclopentyl]ethyl}benzoic acid

Created:	2016-10-11
Last modified:	2017-03-01

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1 entries where 7DN is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	71
Chiral Atom Count	2
Bond Count	75
Aromatic Bond Count	17

2D diagram of 7DN

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Chemical Component Summary
Name	2-{2-[(1S,2S)-2-{[1-(8-methylquinolin-2-yl)piperidine-4-carbonyl]amino}cyclopentyl]ethyl}benzoic acid
Systematic Name (OpenEye OEToolkits)	2-[2-[(1~{S},2~{S})-2-[[1-(8-methylquinolin-2-yl)piperidin-4-yl]carbonylamino]cyclopentyl]ethyl]benzoic acid
Formula	C₃₀ H₃₅ N₃ O₃
Molecular Weight	485.617
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(=O)c5c(CCC4C(NC(C3CCN(c1ccc2c(n1)c(ccc2)C)CC3)=O)CCC4)cccc5
SMILES	CACTVS	3.385	Cc1cccc2ccc(nc12)N3CCC(CC3)C(=O)N[CH]4CCC[CH]4CCc5ccccc5C(O)=O
SMILES	OpenEye OEToolkits	2.0.6	Cc1cccc2c1nc(cc2)N3CCC(CC3)C(=O)NC4CCCC4CCc5ccccc5C(=O)O
Canonical SMILES	CACTVS	3.385	Cc1cccc2ccc(nc12)N3CCC(CC3)C(=O)N[C@H]4CCC[C@H]4CCc5ccccc5C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1cccc2c1nc(cc2)N3CCC(CC3)C(=O)N[C@H]4CCC[C@H]4CCc5ccccc5C(=O)O
InChI	InChI	1.03	InChI=1S/C30H35N3O3/c1-20-6-4-9-23-14-15-27(32-28(20)23)33-18-16-24(17-19-33)29(34)31-26-11-5-8-22(26)13-12-21-7-2-3-10-25(21)30(35)36/h2-4,6-7,9-10,14-15,22,24,26H,5,8,11-13,16-19H2,1H3,(H,31,34)(H,35,36)/t22-,26-/m0/s1
InChIKey	InChI	1.03	NLKZRAQTODORFW-NVQXNPDNSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4101413
PubChem	124219480
ChEMBL	CHEMBL4101413

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.