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STI : Summary
Code
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STI
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One-letter code
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X
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Molecule name
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4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE
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Synonyms
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STI-571
IMATINIB
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Systematic names
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Formula
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C29 H31 N7 O
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Formal charge
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0
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Molecular weight
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493.603 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(Nc3ccc(c(Nc2nc(c1cccnc1)ccn2)c3)C)c4ccc(cc4)CN5CCN(CC5)C |
SMILES
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CACTVS |
3.341 |
CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C |
Canonical SMILES
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CACTVS |
3.341 |
CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C |
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IUPAC InChI | InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) |
IUPAC InChI key | KTUFNOKKBVMGRW-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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68 (37 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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2001-04-11
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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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