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LQ6 : Summary
Code ![](/pdbe/static/images/help.png)
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LQ6
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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-[[2,4-bis(oxidanylidene)-1~{H}-pyrimidin-6-yl]carbonyl]-1-(3,4-dichlorophenyl)-~{N}-(thiophen-2-ylmethyl)piperazine-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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C21 H19 Cl2 N5 O4 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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508.378 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 |
Clc1ccc(cc1Cl)N2CCN(C[CH]2C(=O)NCc3sccc3)C(=O)C4=CC(=O)NC(=O)N4 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(sc1)CNC(=O)C2CN(CCN2c3ccc(c(c3)Cl)Cl)C(=O)C4=CC(=O)NC(=O)N4 |
Canonical SMILES
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CACTVS |
3.385 |
Clc1ccc(cc1Cl)N2CCN(C[C@H]2C(=O)NCc3sccc3)C(=O)C4=CC(=O)NC(=O)N4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(sc1)CNC(=O)[C@@H]2CN(CCN2c3ccc(c(c3)Cl)Cl)C(=O)C4=CC(=O)NC(=O)N4 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C21H19Cl2N5O4S/c22-14-4-3-12(8-15(14)23)28-6-5-27(20(31)16-9-18(29)26-21(32)25-16)11-17(28)19(30)24-10-13-2-1-7-33-13/h1-4,7-9,17H,5-6,10-11H2,(H,24,30)(H2,25,26,29,32)/t17-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | PBLOKSLGZKWIQI-KRWDZBQOSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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52 (33 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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2022-07-07
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Last modified at ![](/pdbe/static/images/help.png)
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2022-09-23
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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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