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- ChemComp-O44: 4-[(4-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]-6-[(prop-2-yn-1-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: O44
NameName: 4-[(4-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]-6-[(prop-2-yn-1-yl)carbamoyl]pyrimidin-2-yl}piperazin-1-yl)methyl]benzene-1-sulfonyl fluoride

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Chemical information

Composition
Formula: C25H27FN8O3S / Number of atoms: 65 / Formula weight: 538.597 / Formal charge: 0
Others

5k9i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: O44 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5K9I
History
Create componentJun 1, 2016
Modify formulaDec 16, 2016
Initial releaseJan 25, 2017
External linksUniChem / ChemSpider / ChEMBL / Nikkaji / PubChem / ZINC / 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 12.01O=S(=O)(c1ccc(cc1)CN2CCN(CC2)c3nc(C(NCC#C)=O)cc(n3)Nc4cc(nn4)C5CC5)F
CACTVS 3.385F[S](=O)(=O)c1ccc(CN2CCN(CC2)c3nc(Nc4[nH]nc(c4)C5CC5)cc(n3)C(=O)NCC#C)cc1
OpenEye OEToolkits 2.0.6C#CCNC(=O)c1cc(nc(n1)N2CCN(CC2)Cc3ccc(cc3)S(=O)(=O)F)Nc4cc(n[nH]4)C5CC5

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SMILES CANONICAL

CACTVS 3.385F[S](=O)(=O)c1ccc(CN2CCN(CC2)c3nc(Nc4[nH]nc(c4)C5CC5)cc(n3)C(=O)NCC#C)cc1
OpenEye OEToolkits 2.0.6C#CCNC(=O)c1cc(nc(n1)N2CCN(CC2)Cc3ccc(cc3)S(=O)(=O)F)Nc4cc(n[nH]4)C5CC5

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InChI

InChI 1.03InChI=1S/C25H27FN8O3S/c1-2-9-27-24(35)21-15-22(29-23-14-20(31-32-23)18-5-6-18)30-25(28-21)34-12-10-33(11-13-34)16-17-3-7-19(8-4-17)38(26,36)37/h1,3-4,7-8,14-15,18H,5-6,9-13,16H2,(H,27,35)(H2,28,29,30,31,32)

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InChIKey

InChI 1.03ZBSPMOBILDLOCV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(4-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]-6-[(prop-2-yn-1-yl)carbamoyl]pyrimidin-2-yl}piperazin-1-yl)methyl]benzene-1-sulfonyl fluoride
OpenEye OEToolkits 2.0.64-[[4-[4-[(3-cyclopropyl-1~{H}-pyrazol-5-yl)amino]-6-(prop-2-ynylcarbamoyl)pyrimidin-2-yl]piperazin-1-yl]methyl]benzenesulfonyl fluoride

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PDB entries

Showing all 2 items

PDB-5k9i:
Crystal structure of c-SRC in complex with a covalent lysine probe

PDB-5u8l:
Crystal structure of EGFR kinase domain in complex with a sulfonyl fluoride probe XO44

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