9U9

N6-({[(1R,8S,9s)-bicyclo[6.1.0]non-4-yn-9-yl]methoxy}carbonyl)-L-lysine

Created:	2018-08-01
Last modified:	2019-04-17

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1 entries where 9U9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	3
Bond Count	50
Aromatic Bond Count	0

2D diagram of 9U9

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Chemical Component Summary
Name	N6-({[(1R,8S,9s)-bicyclo[6.1.0]non-4-yn-9-yl]methoxy}carbonyl)-L-lysine
Systematic Name (OpenEye OEToolkits)	(2~{S})-2-azanyl-6-[[(1~{S},8~{R})-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]hexanoic acid
Formula	C₁₇ H₂₆ N₂ O₄
Molecular Weight	322.399
Type	PEPTIDE LINKING

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1(C2CCC#CCCC12)COC(NCCCCC(C(O)=O)N)=O
SMILES	CACTVS	3.385	N[CH](CCCCNC(=O)OCC1[CH]2CCC#CCC[CH]12)C(O)=O
SMILES	OpenEye OEToolkits	2.0.6	C1CC2C(C2COC(=O)NCCCCC(C(=O)O)N)CCC#C1
Canonical SMILES	CACTVS	3.385	N[C@@H](CCCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.6	C1C[C@@H]2[C@@H](C2COC(=O)NCCCC[C@@H](C(=O)O)N)CCC#C1
InChI	InChI	1.03	InChI=1S/C17H26N2O4/c18-15(16(20)21)9-5-6-10-19-17(22)23-11-14-12-7-3-1-2-4-8-13(12)14/h12-15H,3-11,18H2,(H,19,22)(H,20,21)/t12-,13+,14-,15-/m0/s1
InChIKey	InChI	1.03	QLDVOCPEKYLEOT-XGUBFFRZSA-N

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.