ZJY

[1-(trifluoromethyl)cyclopropyl]methyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate

Created:	2021-04-30
Last modified:	2022-03-09

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2 entries where ZJY is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	104
Chiral Atom Count	5
Bond Count	110
Aromatic Bond Count	11

2D diagram of ZJY

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Chemical Component Summary
Name	[1-(trifluoromethyl)cyclopropyl]methyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate
Systematic Name (OpenEye OEToolkits)	[1-(trifluoromethyl)cyclopropyl]methyl ~{N}-[(1~{S},4~{R},6~{S},7~{Z},14~{S},18~{R})-18-(7-methoxy-3-methyl-quinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-bis(oxidanylidene)-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-en-14-yl]carbamate
Formula	C₃₈ H₄₇ F₃ N₆ O₉ S
Molecular Weight	820.875
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC1(CC1)S(=O)(=O)NC(=O)C12NC(=O)C3CC(Oc4nc5cc(OC)ccc5nc4C)CN3C(=O)C(NC(=O)OCC3(CC3)C(F)(F)F)CCCCCC=CC2C1
SMILES	CACTVS	3.385	COc1ccc2nc(C)c(O[CH]3C[CH]4N(C3)C(=O)[CH](CCCCCC=C[CH]5C[C]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OCC7(CC7)C(F)(F)F)nc2c1
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(nc2cc(ccc2n1)OC)OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)OCC6(CC6)C(F)(F)F)C(=O)NS(=O)(=O)C7(CC7)C
Canonical SMILES	CACTVS	3.385	COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OCC7(CC7)C(F)(F)F)nc2c1
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1c(nc2cc(ccc2n1)OC)O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCC[C@@H](C(=O)N4C3)NC(=O)OCC6(CC6)C(F)(F)F)C(=O)NS(=O)(=O)C7(CC7)C
InChI	InChI	1.03	InChI=1S/C38H47F3N6O9S/c1-22-31(43-28-17-24(54-3)11-12-26(28)42-22)56-25-18-29-30(48)45-37(33(50)46-57(52,53)35(2)13-14-35)19-23(37)9-7-5-4-6-8-10-27(32(49)47(29)20-25)44-34(51)55-21-36(15-16-36)38(39,40)41/h7,9,11-12,17,23,25,27,29H,4-6,8,10,13-16,18-21H2,1-3H3,(H,44,51)(H,45,48)(H,46,50)/b9-7-/t23-,25-,27+,29+,37-/m1/s1
InChIKey	InChI	1.03	OIRPWGZAWBASNA-RVJOZYONSA-N

Related Resource References

Resource Name	Reference
PubChem	162640221

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.