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1N1 : Summary
Code
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1N1
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One-letter code
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X
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Molecule name
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N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE
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Synonyms
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Dasatinib
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Systematic names
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Formula
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C22 H26 Cl N7 O2 S
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Formal charge
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0
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Molecular weight
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488.006 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Clc1cccc(c1NC(=O)c2sc(nc2)Nc4nc(nc(N3CCN(CCO)CC3)c4)C)C |
SMILES
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CACTVS |
3.370 |
Cc1nc(Nc2sc(cn2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4 |
SMILES
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OpenEye OEToolkits |
1.7.2 |
Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(nc(n3)C)N4CCN(CC4)CCO)Cl |
Canonical SMILES
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CACTVS |
3.370 |
Cc1nc(Nc2sc(cn2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.2 |
Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(nc(n3)C)N4CCN(CC4)CCO)Cl |
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IUPAC InChI | InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) |
IUPAC InChI key | ZBNZXTGUTAYRHI-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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59 (33 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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HETAD
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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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2006-04-24
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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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