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I2D : Summary
Code ![](/pdbe/static/images/help.png)
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I2D
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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-[(3-chlorophenyl)methyl]-N-[4-(1H-pyrazol-4-yl)phenyl]-2-(pyridin-3-yl)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 H19 Cl N4 O
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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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402.876 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 |
Clc1cccc(c1)CN(c1ccc(cc1)c1c[NH]nc1)C(=O)Cc1cccnc1 |
SMILES
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CACTVS |
3.385 |
Clc1cccc(CN(C(=O)Cc2cccnc2)c3ccc(cc3)c4c[nH]nc4)c1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(cc(c1)Cl)CN(c2ccc(cc2)c3c[nH]nc3)C(=O)Cc4cccnc4 |
Canonical SMILES
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CACTVS |
3.385 |
Clc1cccc(CN(C(=O)Cc2cccnc2)c3ccc(cc3)c4c[nH]nc4)c1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(cc(c1)Cl)CN(c2ccc(cc2)c3c[nH]nc3)C(=O)Cc4cccnc4 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C23H19ClN4O/c24-21-5-1-3-18(11-21)16-28(23(29)12-17-4-2-10-25-13-17)22-8-6-19(7-9-22)20-14-26-27-15-20/h1-11,13-15H,12,16H2,(H,26,27) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | LLFIKGDQQRLTFJ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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48 (29 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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2022-01-07
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Last modified at ![](/pdbe/static/images/help.png)
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2023-01-06
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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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