JJ1

N-[(1S)-1-{[(1S)-5-AMINO-1-[(2-CYCLOHEXYLETHYL)CARBAMOYL]PENTYL]CARBAMOYL}-2-HYDROXYETHYL]-10-HYDROXYDECANAMIDE

Created:	2013-09-20
Last modified:	2014-09-24

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1 entries where JJ1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	88
Chiral Atom Count	2
Bond Count	88
Aromatic Bond Count	0

2D diagram of JJ1

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Chemical Component Summary
Name	N-[(1S)-1-{[(1S)-5-AMINO-1-[(2-CYCLOHEXYLETHYL)CARBAMOYL]PENTYL]CARBAMOYL}-2-HYDROXYETHYL]-10-HYDROXYDECANAMIDE
Systematic Name (OpenEye OEToolkits)	N-[(2S)-1-[[(2S)-6-azanyl-1-(2-cyclohexylethylamino)-1-oxidanylidene-hexan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]-10-oxidanyl-decanamide
Formula	C₂₇ H₅₂ N₄ O₅
Molecular Weight	512.726
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(C(=O)NC(C(=O)NCCC1CCCCC1)CCCCN)CO)CCCCCCCCCO
SMILES	CACTVS	3.385	NCCCC[CH](NC(=O)[CH](CO)NC(=O)CCCCCCCCCO)C(=O)NCCC1CCCCC1
SMILES	OpenEye OEToolkits	1.9.2	C1CCC(CC1)CCNC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)CCCCCCCCCO
Canonical SMILES	CACTVS	3.385	NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)CCCCCCCCCO)C(=O)NCCC1CCCCC1
Canonical SMILES	OpenEye OEToolkits	1.9.2	C1CCC(CC1)CCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CCCCCCCCCO
InChI	InChI	1.03	InChI=1S/C27H52N4O5/c28-18-11-10-15-23(26(35)29-19-17-22-13-7-6-8-14-22)31-27(36)24(21-33)30-25(34)16-9-4-2-1-3-5-12-20-32/h22-24,32-33H,1-21,28H2,(H,29,35)(H,30,34)(H,31,36)/t23-,24-/m0/s1
InChIKey	InChI	1.03	WOFDCVFMMXKBIZ-ZEQRLZLVSA-N

Related Resource References

Resource Name	Reference
PubChem	78333409

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.