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38Z : Summary
Code 
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38Z
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One-letter code
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X
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Molecule name
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(3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide
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Systematic names
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Formula
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C33 H33 N9 O2
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Formal charge
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0
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Molecular weight
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587.674 Da
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SMILES
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| Type | Program | Version | Descriptor |
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SMILES
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ACDLabs |
12.01 |
O=C(N3CCN(c2ccc(c1ncccn1)cc2)CC3)CN7CCC(C(=O)Nc5cc6c(c4ccncc4)nnc6cc5)C7 |
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SMILES
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CACTVS |
3.385 |
O=C(CN1CC[CH](C1)C(=O)Nc2ccc3n[nH]c(c4ccncc4)c3c2)N5CCN(CC5)c6ccc(cc6)c7ncccn7 |
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SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cnc(nc1)c2ccc(cc2)N3CCN(CC3)C(=O)CN4CCC(C4)C(=O)Nc5ccc6c(c5)c([nH]n6)c7ccncc7 |
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Canonical SMILES
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CACTVS |
3.385 |
O=C(CN1CC[C@H](C1)C(=O)Nc2ccc3n[nH]c(c4ccncc4)c3c2)N5CCN(CC5)c6ccc(cc6)c7ncccn7 |
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Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cnc(nc1)c2ccc(cc2)N3CCN(CC3)C(=O)CN4CC[C@H](C4)C(=O)Nc5ccc6c(c5)c([nH]n6)c7ccncc7 |
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IUPAC InChI | InChI=1S/C33H33N9O2/c43-30(42-18-16-41(17-19-42)27-5-2-24(3-6-27)32-35-11-1-12-36-32)22-40-15-10-25(21-40)33(44)37-26-4-7-29-28(20-26)31(39-38-29)23-8-13-34-14-9-23/h1-9,11-14,20,25H,10,15-19,21-22H2,(H,37,44)(H,38,39)/t25-/m1/s1 |
IUPAC InChI key | HDAJDNHIBCDLQF-RUZDIDTESA-N |
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wwPDB Information |
Atom count
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77 (44 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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2014-07-09
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Last modified at
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2014-07-18
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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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Protein Data Bank 
