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- ChemComp-C73: 2-(carbamoylamino)-5-(4-chlorophenyl)-N-[(3S)-piperidin-3-yl]thio... -

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Basic information

EntryDatabase: PDB chemical components / ID: C73
NameName: 2-(carbamoylamino)-5-(4-chlorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide

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Chemical information

Composition
Formula: C17H19ClN4O2S / Number of atoms: 44 / Formula weight: 378.876 / Formal charge: 0
Others

3pa5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C73 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3PA5
History
Create componentDec 1, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 12.01O=C(Nc2sc(cc2C(=O)NC1CCCNC1)c3ccc(Cl)cc3)N
CACTVS 3.370NC(=O)Nc1sc(cc1C(=O)N[CH]2CCCNC2)c3ccc(Cl)cc3
OpenEye OEToolkits 1.7.0c1cc(ccc1c2cc(c(s2)NC(=O)N)C(=O)NC3CCCNC3)Cl

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SMILES CANONICAL

CACTVS 3.370NC(=O)Nc1sc(cc1C(=O)N[C@H]2CCCNC2)c3ccc(Cl)cc3
OpenEye OEToolkits 1.7.0c1cc(ccc1c2cc(c(s2)NC(=O)N)C(=O)N[C@H]3CCCNC3)Cl

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InChI

InChI 1.03InChI=1S/C17H19ClN4O2S/c18-11-5-3-10(4-6-11)14-8-13(16(25-14)22-17(19)24)15(23)21-12-2-1-7-20-9-12/h3-6,8,12,20H,1-2,7,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1

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InChIKey

InChI 1.03MZBVMTJFZZINAF-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(carbamoylamino)-5-(4-chlorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
OpenEye OEToolkits 1.7.02-(aminocarbonylamino)-5-(4-chlorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide

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PDB entries

Showing all 1 items

PDB-3pa5:
X-ray crystal structure of compound 1 bound to human CHK1 kinase domain

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