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WEP : Summary
Code ![](/pdbe/static/images/help.png)
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WEP
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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-[11-({7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carbonyl}amino)undecanoyl]-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-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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C56 H67 F2 N9 O8 S2
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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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1096.313 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 |
c8sc(c1ccc(cc1)CNC(C2CC(O)CN2C(C(C(C)(C)C)NC(=O)CCCCCCCCCCNC(=O)c3cc5c(cc3CS(C)(=O)=O)C4=CN(C(c7c4c(CN5c6c(F)cc(F)cn6)cn7)=O)C)=O)=O)c(C)n8 |
SMILES
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CACTVS |
3.385 |
CN1C=C2c3cc(C[S](C)(=O)=O)c(cc3N(Cc4c[nH]c(C1=O)c24)c5ncc(F)cc5F)C(=O)NCCCCCCCCCCC(=O)N[CH](C(=O)N6C[CH](O)C[CH]6C(=O)NCc7ccc(cc7)c8scnc8C)C(C)(C)C |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCCCCCCCCNC(=O)c4cc5c(cc4CS(=O)(=O)C)C6=CN(C(=O)c7c6c(c[nH]7)CN5c8c(cc(cn8)F)F)C)O |
Canonical SMILES
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CACTVS |
3.385 |
CN1C=C2c3cc(C[S](C)(=O)=O)c(cc3N(Cc4c[nH]c(C1=O)c24)c5ncc(F)cc5F)C(=O)NCCCCCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc7ccc(cc7)c8scnc8C)C(C)(C)C |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCCCCCCNC(=O)c4cc5c(cc4CS(=O)(=O)C)C6=CN(C(=O)c7c6c(c[nH]7)CN5c8c(cc(cn8)F)F)C)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C56H67F2N9O8S2/c1-33-49(76-32-63-33)35-18-16-34(17-19-35)25-62-53(71)45-23-39(68)29-67(45)55(73)50(56(2,3)4)64-46(69)15-13-11-9-7-8-10-12-14-20-59-52(70)40-24-44-41(21-36(40)31-77(6,74)75)42-30-65(5)54(72)48-47(42)37(26-60-48)28-66(44)51-43(58)22-38(57)27-61-51/h16-19,21-22,24,26-27,30,32,39,45,50,60,68H,7-15,20,23,25,28-29,31H2,1-6H3,(H,59,70)(H,62,71)(H,64,69)/t39-,45+,50-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | VTPSYVSGGUUAFN-GDNJTPAESA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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144 (77 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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2020-10-21
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Last modified at ![](/pdbe/static/images/help.png)
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2021-02-19
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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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