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L9C : Summary
Code ![](/pdbe/static/images/help.png)
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L9C
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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-chloro-N-(3-chloro-4-methoxyphenyl)-N-[(1R)-2-oxo-2-[(2-phenylethyl)amino]-1-(thiophen-2-yl)ethyl]acetamide
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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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C23 H22 Cl2 N2 O3 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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477.403 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 |
O=C(CCl)N(C(c1cccs1)C(=O)NCCc1ccccc1)c1ccc(OC)c(Cl)c1 |
SMILES
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CACTVS |
3.385 |
COc1ccc(cc1Cl)N([CH](C(=O)NCCc2ccccc2)c3sccc3)C(=O)CCl |
SMILES
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OpenEye OEToolkits |
2.0.7 |
COc1ccc(cc1Cl)N(C(c2cccs2)C(=O)NCCc3ccccc3)C(=O)CCl |
Canonical SMILES
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CACTVS |
3.385 |
COc1ccc(cc1Cl)N([C@H](C(=O)NCCc2ccccc2)c3sccc3)C(=O)CCl |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
COc1ccc(cc1Cl)N([C@@H](c2cccs2)C(=O)NCCc3ccccc3)C(=O)CCl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C23H22Cl2N2O3S/c1-30-19-10-9-17(14-18(19)25)27(21(28)15-24)22(20-8-5-13-31-20)23(29)26-12-11-16-6-3-2-4-7-16/h2-10,13-14,22H,11-12,15H2,1H3,(H,26,29)/t22-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | UNVKYJSNMVDZJE-QFIPXVFZSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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53 (31 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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2022-03-01
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Last modified at ![](/pdbe/static/images/help.png)
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2022-12-02
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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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