C61

(2R,4S,5S,7S)-5-AMINO-N-BUTYL-4-HYDROXY-7-[4-METHOXY-3-(3-METHOXYPROPOXY)BENZYL]-2,8-DIMETHYLNONANAMIDE

Created:	2007-05-21
Last modified:	2011-06-04

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1 entries where C61 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	82
Chiral Atom Count	4
Bond Count	82
Aromatic Bond Count	6

2D diagram of C61

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Chemical Component Summary
Name	(2R,4S,5S,7S)-5-AMINO-N-BUTYL-4-HYDROXY-7-[4-METHOXY-3-(3-METHOXYPROPOXY)BENZYL]-2,8-DIMETHYLNONANAMIDE
Systematic Name (OpenEye OEToolkits)	(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-nonanamide
Formula	C₂₇ H₄₈ N₂ O₅
Molecular Weight	480.68
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NCCCC)C(C)CC(O)C(N)CC(C(C)C)Cc1cc(OCCCOC)c(OC)cc1
SMILES	CACTVS	3.341	CCCCNC(=O)[CH](C)C[CH](O)[CH](N)C[CH](Cc1ccc(OC)c(OCCCOC)c1)C(C)C
SMILES	OpenEye OEToolkits	1.5.0	CCCCNC(=O)C(C)CC(C(CC(Cc1ccc(c(c1)OCCCOC)OC)C(C)C)N)O
Canonical SMILES	CACTVS	3.341	CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCCCNC(=O)[C@H](C)C[C@@H]([C@H](C[C@H](Cc1ccc(c(c1)OCCCOC)OC)C(C)C)N)O
InChI	InChI	1.03	InChI=1S/C27H48N2O5/c1-7-8-12-29-27(31)20(4)15-24(30)23(28)18-22(19(2)3)16-21-10-11-25(33-6)26(17-21)34-14-9-13-32-5/h10-11,17,19-20,22-24,30H,7-9,12-16,18,28H2,1-6H3,(H,29,31)/t20-,22+,23+,24+/m1/s1
InChIKey	InChI	1.03	HMXUWQWZWZLSAO-KAMZKSLDSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL562634
PubChem	9982638
ChEMBL	CHEMBL562634

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.