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- ChemComp-5E6: (1S,3S)-N-{6-[5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5E6
NameName: (1S,3S)-N-{6-[5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]pyridin-2-yl}cyclohexane-1,3-diamine

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Chemical information

Composition
Formula: C22H23N7 / Number of atoms: 52 / Formula weight: 385.465 / Formal charge: 0
Others

5dia

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5000000 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DIA
History
Create componentSep 15, 2015
Initial releaseOct 28, 2015
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 12.01C1CCC(N)CC1Nc2cccc(n2)c5c4cc(c3cccnc3)ncc4nn5
CACTVS 3.385N[CH]1CCC[CH](C1)Nc2cccc(n2)c3n[nH]c4cnc(cc34)c5cccnc5
OpenEye OEToolkits 1.9.2c1cc(nc(c1)NC2CCCC(C2)N)c3c4cc(ncc4[nH]n3)c5cccnc5

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SMILES CANONICAL

CACTVS 3.385N[C@H]1CCC[C@@H](C1)Nc2cccc(n2)c3n[nH]c4cnc(cc34)c5cccnc5
OpenEye OEToolkits 1.9.2c1cc(nc(c1)N[C@H]2CCC[C@@H](C2)N)c3c4cc(ncc4[nH]n3)c5cccnc5

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InChI

InChI 1.03InChI=1S/C22H23N7/c23-15-5-1-6-16(10-15)26-21-8-2-7-18(27-21)22-17-11-19(14-4-3-9-24-12-14)25-13-20(17)28-29-22/h2-4,7-9,11-13,15-16H,1,5-6,10,23H2,(H,26,27)(H,28,29)/t15-,16-/m0/s1

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InChIKey

InChI 1.03FWMVELRLCYRLLJ-HOTGVXAUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,3S)-N-{6-[5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]pyridin-2-yl}cyclohexane-1,3-diamine
OpenEye OEToolkits 1.9.2(1S,3S)-N1-[6-(5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)pyridin-2-yl]cyclohexane-1,3-diamine

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PDB entries

Showing all 1 items

PDB-5dia:
PIM1 in complex with Cpd36 ((1S,3S)-N1-(6-(5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl)pyridin-2-yl)cyclohexane-1,3-diamine)

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