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022 : Summary
Code
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022
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One-letter code
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X
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Molecule name
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3-{1-(4-carbamoyl-2-methylphenyl)-5-[4-(1H-imidazol-1-yl)phenyl]-1H-pyrrol-2-yl}propanoic acid
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Synonyms
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N6022
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Systematic names
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Formula
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C24 H22 N4 O3
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Formal charge
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0
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Molecular weight
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414.456 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(O)CCc4ccc(c2ccc(n1ccnc1)cc2)n4c3c(cc(C(=O)N)cc3)C |
SMILES
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CACTVS |
3.370 |
Cc1cc(ccc1n2c(CCC(O)=O)ccc2c3ccc(cc3)n4ccnc4)C(N)=O |
SMILES
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OpenEye OEToolkits |
1.7.0 |
Cc1cc(ccc1n2c(ccc2c3ccc(cc3)n4ccnc4)CCC(=O)O)C(=O)N |
Canonical SMILES
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CACTVS |
3.370 |
Cc1cc(ccc1n2c(CCC(O)=O)ccc2c3ccc(cc3)n4ccnc4)C(N)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
Cc1cc(ccc1n2c(ccc2c3ccc(cc3)n4ccnc4)CCC(=O)O)C(=O)N |
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IUPAC InChI | InChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27/h2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30) |
IUPAC InChI key | YVPGZQLRPAGKLA-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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53 (31 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2011-02-09
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Last modified at
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2020-06-17
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Status
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Released
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Obsoleted
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Not Assigned
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