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QLX : Summary
Code ![](/pdbe/static/images/help.png)
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QLX
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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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(2~{S},4~{R})-~{N}-[(1~{S})-3-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxidanylidene-propyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
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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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C54 H65 Cl N10 O9 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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1097.738 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CC(C)[CH](C(=O)N1C[CH](O)C[CH]1C(=O)N[CH](CC(=O)NCCOCCOCCOCCNC(=O)C[CH]2N=C(c3ccc(Cl)cc3)c4c(C)c(C)sc4n5c(C)nnc25)c6ccc(cc6)c7scnc7C)c8onc(C)c8 |
SMILES
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OpenEye OEToolkits |
3.1.0.0 |
Cc1cc(on1)C(C(C)C)C(=O)N2CC(CC2C(=O)NC(CC(=O)NCCOCCOCCOCCNC(=O)CC3c4nnc(n4-c5c(c(c(s5)C)C)C(=N3)c6ccc(cc6)Cl)C)c7ccc(cc7)c8c(ncs8)C)O |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CC(=O)NCCOCCOCCOCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c4c(C)c(C)sc4n5c(C)nnc25)c6ccc(cc6)c7scnc7C)c8onc(C)c8 |
Canonical SMILES
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OpenEye OEToolkits |
3.1.0.0 |
Cc1cc(on1)[C@@H](C(C)C)C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](CC(=O)NCCOCCOCCOCCNC(=O)C[C@H]3c4nnc(n4-c5c(c(c(s5)C)C)C(=N3)c6ccc(cc6)Cl)C)c7ccc(cc7)c8c(ncs8)C)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C54H65ClN10O9S2/c1-30(2)47(44-24-31(3)63-74-44)53(70)64-28-40(66)25-43(64)52(69)60-41(36-8-10-38(11-9-36)50-33(5)58-29-75-50)26-45(67)56-16-18-71-20-22-73-23-21-72-19-17-57-46(68)27-42-51-62-61-35(7)65(51)54-48(32(4)34(6)76-54)49(59-42)37-12-14-39(55)15-13-37/h8-15,24,29-30,40-43,47,66H,16-23,25-28H2,1-7H3,(H,56,67)(H,57,68)(H,60,69)/t40-,41+,42+,43+,47-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | COKARWVIPXUBBF-RBFTVJCPSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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141 (76 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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2022-11-09
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Last modified at ![](/pdbe/static/images/help.png)
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2023-02-10
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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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