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6TM : Summary
Code
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6TM
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One-letter code
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X
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Molecule name
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6-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-~{N}-(3-pyrrolidin-1-ylpropyl)-2~{H}-pyrazolo[3,4-b]pyridine-4-carboxamide
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Synonyms
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AZ931
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Systematic names
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Formula
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C32 H37 Cl2 N7 O
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Formal charge
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0
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Molecular weight
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606.588 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
Clc1ccc(CCN2CCN(CC2)c3ccccc3c4cc(C(=O)NCCCN5CCCC5)c6c[nH]nc6n4)cc1Cl |
SMILES
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OpenEye OEToolkits |
2.0.5 |
c1ccc(c(c1)c2cc(c3c[nH]nc3n2)C(=O)NCCCN4CCCC4)N5CCN(CC5)CCc6ccc(c(c6)Cl)Cl |
Canonical SMILES
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CACTVS |
3.385 |
Clc1ccc(CCN2CCN(CC2)c3ccccc3c4cc(C(=O)NCCCN5CCCC5)c6c[nH]nc6n4)cc1Cl |
Canonical SMILES
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OpenEye OEToolkits |
2.0.5 |
c1ccc(c(c1)c2cc(c3c[nH]nc3n2)C(=O)NCCCN4CCCC4)N5CCN(CC5)CCc6ccc(c(c6)Cl)Cl |
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IUPAC InChI | InChI=1S/C32H37Cl2N7O/c33-27-9-8-23(20-28(27)34)10-15-40-16-18-41(19-17-40)30-7-2-1-6-24(30)29-21-25(26-22-36-38-31(26)37-29)32(42)35-11-5-14-39-12-3-4-13-39/h1-2,6-9,20-22H,3-5,10-19H2,(H,35,42)(H,36,37,38) |
IUPAC InChI key | UYKVPOQVUKTFDL-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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79 (42 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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2016-06-21
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Last modified at
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2021-03-01
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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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