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- ChemComp-GUI: 5-CHLORO-N-[2-METHOXY-4-[4-(4-METHYLPIPERAZIN-1-YL)PIPERIDIN-1-YL... -

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Basic information

EntryDatabase: PDB chemical components / ID: GUI
NameName: 5-chloro-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N'-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
Synonyms: 4-[1-(4-{[5-CHLORO-4-({2-[(1-METHYLETHYL)SULFONYL]PHENYL}AMINO)PYRIMIDIN-2-YL]AMINO}-3-METHOXYPHENYL)PIPERIDIN-4-YL]-1-METHYLPIPERAZIN-1-IUM

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Chemical information

Composition
Formula: C30H40ClN7O3S / Number of atoms: 82 / Formula weight: 614.202 / Formal charge: 0
Others

2xb7

Type: non-polymer / PDB classification: HETAIN / Three letter code: GUI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XB7
History
Create componentApr 8, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=S(=O)(c1ccccc1Nc2nc(ncc2Cl)Nc3ccc(cc3OC)N5CCC(N4CCN(CC4)C)CC5)C(C)C
CACTVS 3.352COc1cc(ccc1Nc2ncc(Cl)c(Nc3ccccc3[S](=O)(=O)C(C)C)n2)N4CCC(CC4)N5CCN(C)CC5
OpenEye OEToolkits 1.6.1CC(C)S(=O)(=O)c1ccccc1Nc2c(cnc(n2)Nc3ccc(cc3OC)N4CCC(CC4)N5CCN(CC5)C)Cl

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SMILES CANONICAL

CACTVS 3.352COc1cc(ccc1Nc2ncc(Cl)c(Nc3ccccc3[S](=O)(=O)C(C)C)n2)N4CCC(CC4)N5CCN(C)CC5
OpenEye OEToolkits 1.6.1CC(C)S(=O)(=O)c1ccccc1Nc2c(cnc(n2)Nc3ccc(cc3OC)N4CCC(CC4)N5CCN(CC5)C)Cl

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InChI

InChI 1.03InChI=1S/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)37-13-11-22(12-14-37)38-17-15-36(3)16-18-38/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35)

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InChIKey

InChI 1.03QQWUGDVOUVUTOY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-chloro-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}-N~4~-{2-[(1-methylethyl)sulfonyl]phenyl}pyrimidine-2,4-diamine
OpenEye OEToolkits 1.6.15-chloro-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N'-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

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PDB entries

Showing all 3 items

PDB-2xb7:
Structure of Human Anaplastic Lymphoma Kinase in complex with NVP- TAE684

PDB-4e93:
Crystal structure of human Feline Sarcoma Viral Oncogene Homologue (v-FES)in complex with TAE684

PDB-5jzn:
Crystal structure of DCLK1-KD in complex with NVP-TAE684

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