FH1

N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-N-[(1R,2S)-2-ethenyl-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-4-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-L-prolinamide

Created:	2018-03-30
Last modified:	2018-08-08

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1 entries where FH1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	103
Chiral Atom Count	5
Bond Count	108
Aromatic Bond Count	11

2D diagram of FH1

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Chemical Component Summary
Name	N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-N-[(1R,2S)-2-ethenyl-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-4-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-L-prolinamide
Systematic Name (OpenEye OEToolkits)	cyclopentyl ~{N}-[(2~{S})-1-[(2~{S},4~{R})-2-[[(1~{R},2~{S})-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-3-methyl-quinoxalin-2-yl)oxy-pyrrolidin-1-yl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
Formula	C₃₇ H₅₀ N₆ O₉ S
Molecular Weight	754.893
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C3(CC(Oc2c(nc1ccc(cc1n2)OC)C)CN3C(=O)C(C(C)(C)C)NC(OC4CCCC4)=O)C(NC5(C(/C=C)C5)C(=O)NS(C6(CC6)C)(=O)=O)=O
SMILES	CACTVS	3.385	COc1ccc2nc(C)c(O[CH]3C[CH](N(C3)C(=O)[CH](NC(=O)OC4CCCC4)C(C)(C)C)C(=O)N[C]5(C[CH]5C=C)C(=O)N[S](=O)(=O)C6(C)CC6)nc2c1
SMILES	OpenEye OEToolkits	2.0.6	Cc1c(nc2cc(ccc2n1)OC)OC3CC(N(C3)C(=O)C(C(C)(C)C)NC(=O)OC4CCCC4)C(=O)NC5(CC5C=C)C(=O)NS(=O)(=O)C6(CC6)C
Canonical SMILES	CACTVS	3.385	COc1ccc2nc(C)c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC4CCCC4)C(C)(C)C)C(=O)N[C@@]5(C[C@H]5C=C)C(=O)N[S](=O)(=O)C6(C)CC6)nc2c1
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1c(nc2cc(ccc2n1)OC)O[C@@H]3C[C@H](N(C3)C(=O)[C@H](C(C)(C)C)NC(=O)OC4CCCC4)C(=O)N[C@@]5(C[C@H]5C=C)C(=O)NS(=O)(=O)C6(CC6)C
InChI	InChI	1.03	InChI=1S/C37H50N6O9S/c1-8-22-19-37(22,33(46)42-53(48,49)36(6)15-16-36)41-30(44)28-18-25(51-31-21(2)38-26-14-13-24(50-7)17-27(26)39-31)20-43(28)32(45)29(35(3,4)5)40-34(47)52-23-11-9-10-12-23/h8,13-14,17,22-23,25,28-29H,1,9-12,15-16,18-20H2,2-7H3,(H,40,47)(H,41,44)(H,42,46)/t22-,25-,28+,29-,37-/m1/s1
InChIKey	InChI	1.03	XMUMASNXHDVGQJ-LCWNRMNXSA-N

Related Resource References

Resource Name	Reference
PubChem	134693823
ChEMBL	CHEMBL4215267

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.