GHJ

(3R,3aR,6aS)-N-[(4R,7S,8S,10R,13S)-8-hydroxy-10,17-dimethyl-7-(2-methylpropyl)-5,11,14-trioxo-13-(propan-2-yl)-2-thia-6,12,15-triazaoctadecan-4-yl]hexahydrofuro[3,2-d][1,2]oxazole-3-carboxamide

Created:	2018-05-22
Last modified:	2018-07-25

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1 entries where GHJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	95
Chiral Atom Count	8
Bond Count	96
Aromatic Bond Count	0

2D diagram of GHJ

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Chemical Component Summary
Name	(3R,3aR,6aS)-N-[(4R,7S,8S,10R,13S)-8-hydroxy-10,17-dimethyl-7-(2-methylpropyl)-5,11,14-trioxo-13-(propan-2-yl)-2-thia-6,12,15-triazaoctadecan-4-yl]hexahydrofuro[3,2-d][1,2]oxazole-3-carboxamide
Systematic Name (OpenEye OEToolkits)	(3~{R},3~{a}~{R},6~{a}~{S})-~{N}-[(2~{R})-1-[[(4~{S},5~{S},7~{R})-2,7-dimethyl-8-[[(2~{S})-3-methyl-1-(2-methylpropylamino)-1-oxidanylidene-butan-2-yl]amino]-5-oxidanyl-8-oxidanylidene-octan-4-yl]amino]-3-methylsulfanyl-1-oxidanylidene-propan-2-yl]-2,3,3~{a},4,5,6~{a}-hexahydrofuro[3,2-d][1,2]oxazole-3-carboxamide
Formula	C₂₉ H₅₃ N₅ O₇ S
Molecular Weight	615.825
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N1C(C2C(O1)OCC2)C(=O)NC(CSC)C(=O)NC(CC(C)C)C(CC(C(=O)NC(C(=O)NCC(C)C)C(C)C)C)O
SMILES	CACTVS	3.385	CSC[CH](NC(=O)[CH]1NO[CH]2OCC[CH]12)C(=O)N[CH](CC(C)C)[CH](O)C[CH](C)C(=O)N[CH](C(C)C)C(=O)NCC(C)C
SMILES	OpenEye OEToolkits	2.0.6	CC(C)CC(C(CC(C)C(=O)NC(C(C)C)C(=O)NCC(C)C)O)NC(=O)C(CSC)NC(=O)C1C2CCOC2ON1
Canonical SMILES	CACTVS	3.385	CSC[C@H](NC(=O)[C@@H]1NO[C@@H]2OCC[C@H]12)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCC(C)C
Canonical SMILES	OpenEye OEToolkits	2.0.6	C[C@H](C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CSC)NC(=O)[C@H]1[C@H]2CCO[C@H]2ON1)O)C(=O)N[C@@H](C(C)C)C(=O)NCC(C)C
InChI	InChI	1.03	InChI=1S/C29H53N5O7S/c1-15(2)11-20(22(35)12-18(7)25(36)33-23(17(5)6)27(38)30-13-16(3)4)31-26(37)21(14-42-8)32-28(39)24-19-9-10-40-29(19)41-34-24/h15-24,29,34-35H,9-14H2,1-8H3,(H,30,38)(H,31,37)(H,32,39)(H,33,36)/t18-,19-,20+,21+,22+,23+,24-,29+/m1/s1
InChIKey	InChI	1.03	FHZUZMVZKPPWHG-VRUQXOILSA-N

Related Resource References

Resource Name	Reference
PubChem	137349429

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.