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FH4 : Summary
Code ![](/pdbe/static/images/help.png)
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FH4
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-N-[(1R,2S)-2-ethenyl-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-4-{[7-methoxy-3-(propan-2-yl)quinoxalin-2-yl]oxy}-L-prolinamide
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C39 H54 N6 O9 S
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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782.946 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
C5(C(NC1(C(/C=C)C1)C(=O)NS(C2(CC2)C)(=O)=O)=O)CC(Oc4c(nc3ccc(cc3n4)OC)C(C)C)CN5C(=O)C(C(C)(C)C)NC(OC6CCCC6)=O |
SMILES
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CACTVS |
3.385 |
COc1ccc2nc(C(C)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
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OpenEye OEToolkits |
2.0.6 |
CC(C)c1c(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
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CACTVS |
3.385 |
COc1ccc2nc(C(C)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
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OpenEye OEToolkits |
2.0.6 |
CC(C)c1c(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 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C39H54N6O9S/c1-9-23-20-39(23,35(48)44-55(50,51)38(7)16-17-38)43-32(46)29-19-26(53-33-30(22(2)3)40-27-15-14-25(52-8)18-28(27)41-33)21-45(29)34(47)31(37(4,5)6)42-36(49)54-24-12-10-11-13-24/h9,14-15,18,22-24,26,29,31H,1,10-13,16-17,19-21H2,2-8H3,(H,42,49)(H,43,46)(H,44,48)/t23-,26-,29+,31-,39-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | SXDJYVUXIXGZPI-GQBWDAOWSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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109 (55 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2018-03-30
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Last modified at ![](/pdbe/static/images/help.png)
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2018-08-03
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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