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3JF : Summary
Code
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3JF
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One-letter code
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X
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Molecule name
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N-acetyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
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Systematic names
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Formula
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C24 H32 N4 O4 S
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Formal charge
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0
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Molecular weight
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472.6 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(NC(C(=O)N1CC(O)CC1C(=O)NCc3ccc(c2scnc2C)cc3)C(C)(C)C)C |
SMILES
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CACTVS |
3.385 |
CC(=O)N[CH](C(=O)N1C[CH](O)C[CH]1C(=O)NCc2ccc(cc2)c3scnc3C)C(C)(C)C |
SMILES
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OpenEye OEToolkits |
1.9.2 |
Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)C)O |
Canonical SMILES
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CACTVS |
3.385 |
CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2)c3scnc3C)C(C)(C)C |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C)O |
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IUPAC InChI | InChI=1S/C24H32N4O4S/c1-14-20(33-13-26-14)17-8-6-16(7-9-17)11-25-22(31)19-10-18(30)12-28(19)23(32)21(24(3,4)5)27-15(2)29/h6-9,13,18-19,21,30H,10-12H2,1-5H3,(H,25,31)(H,27,29)/t18-,19+,21-/m1/s1 |
IUPAC InChI key | GFVIEZBZIUKYOG-SVFBPWRDSA-N |
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wwPDB Information |
Atom count
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65 (33 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2014-08-27
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Last modified at
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2014-09-05
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Status
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Released
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Obsoleted
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Not Assigned
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