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627 : Summary
Code 
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627
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One-letter code 
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X
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Molecule name 
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N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE
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Synonyms 
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Danusertib
PHA-739358
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Systematic names 
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Formula 
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C26 H30 N6 O3
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Formal charge 
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0
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Molecular weight 
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474.555 Da
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SMILES 
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(n4cc3c(N=N/C3=N/C(=O)c1ccc(cc1)N2CCN(C)CC2)c4)C(OC)c5ccccc5 |
SMILES
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CACTVS |
3.385 |
CO[CH](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(cc3)N4CCN(C)CC4)c2C1)c5ccccc5 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3c4c([nH]n3)CN(C4)C(=O)C(c5ccccc5)OC |
Canonical SMILES
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CACTVS |
3.385 |
CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(cc3)N4CCN(C)CC4)c2C1)c5ccccc5 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3c4c([nH]n3)CN(C4)C(=O)[C@@H](c5ccccc5)OC |
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IUPAC InChI  | InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1 |
IUPAC InChI key  | XKFTZKGMDDZMJI-HSZRJFAPSA-N |
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wwPDB Information |
Atom count 
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65 (35 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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2006-09-08
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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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