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NXW : Summary
Code ![](/pdbe/static/images/help.png)
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NXW
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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-[(3,4-dichlorobenzyl)sulfanyl]-4-{[3-({N-[2-(methylamino)ethyl]glycyl}amino)phenyl]ethynyl}benzoic acid
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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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C27 H25 Cl2 N3 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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542.477 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 |
Clc1ccc(cc1Cl)CSc3cc(C#Cc2cccc(NC(=O)CNCCNC)c2)ccc3C(=O)O |
SMILES
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CACTVS |
3.370 |
CNCCNCC(=O)Nc1cccc(c1)C#Cc2ccc(C(O)=O)c(SCc3ccc(Cl)c(Cl)c3)c2 |
SMILES
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OpenEye OEToolkits |
1.7.0 |
CNCCNCC(=O)Nc1cccc(c1)C#Cc2ccc(c(c2)SCc3ccc(c(c3)Cl)Cl)C(=O)O |
Canonical SMILES
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CACTVS |
3.370 |
CNCCNCC(=O)Nc1cccc(c1)C#Cc2ccc(C(O)=O)c(SCc3ccc(Cl)c(Cl)c3)c2 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
CNCCNCC(=O)Nc1cccc(c1)C#Cc2ccc(c(c2)SCc3ccc(c(c3)Cl)Cl)C(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C27H25Cl2N3O3S/c1-30-11-12-31-16-26(33)32-21-4-2-3-18(13-21)5-6-19-7-9-22(27(34)35)25(15-19)36-17-20-8-10-23(28)24(29)14-20/h2-4,7-10,13-15,30-31H,11-12,16-17H2,1H3,(H,32,33)(H,34,35) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | ZFBIDSCNZFTQMQ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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61 (36 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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2011-01-19
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Last modified at ![](/pdbe/static/images/help.png)
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2011-12-23
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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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