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R6K : Summary
Code ![](/pdbe/static/images/help.png)
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R6K
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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-azanyl-~{N}-[(1~{S},2~{S})-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
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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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C34 H41 N7 O2
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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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579.735 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CN1CCN(CC1)Cc2ccc(cc2)c3ccc(CO[CH]4CCC[CH]4NC(=O)c5cc(cnc5N)c6cnn(C)c6)cc3 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cn1cc(cn1)c2cc(c(nc2)N)C(=O)NC3CCCC3OCc4ccc(cc4)c5ccc(cc5)CN6CCN(CC6)C |
Canonical SMILES
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CACTVS |
3.385 |
CN1CCN(CC1)Cc2ccc(cc2)c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c5cc(cnc5N)c6cnn(C)c6)cc3 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cn1cc(cn1)c2cc(c(nc2)N)C(=O)N[C@H]3CCC[C@@H]3OCc4ccc(cc4)c5ccc(cc5)CN6CCN(CC6)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C34H41N7O2/c1-39-14-16-41(17-15-39)21-24-6-10-26(11-7-24)27-12-8-25(9-13-27)23-43-32-5-3-4-31(32)38-34(42)30-18-28(19-36-33(30)35)29-20-37-40(2)22-29/h6-13,18-20,22,31-32H,3-5,14-17,21,23H2,1-2H3,(H2,35,36)(H,38,42)/t31-,32-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | GTVWQFJFCAUNFY-ACHIHNKUSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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84 (43 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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2020-09-07
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Last modified at ![](/pdbe/static/images/help.png)
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2020-10-30
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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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