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- ChemComp-1I9: 3-[4-(5-chloropyridin-3-yl)-2-[(R)-cyclopropyl(ethoxy)methyl]-3-{... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1I9
NameName: 3-[4-(5-chloropyridin-3-yl)-2-[(R)-cyclopropyl(ethoxy)methyl]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one

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Chemical information

Composition
Formula: C28H33ClN6O3 / Number of atoms: 71 / Formula weight: 537.053 / Formal charge: 0
Others

7na4

Type: non-polymer / PDB classification: HETAIN / Three letter code: 1I9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NA4
History
Create componentJun 22, 2021
Initial releaseNov 10, 2021
External linksUniChem / ChemSpider / ChEMBL / 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 12.01CC1CCC(CC1)C(C)n1c2c(nc(cc2nc1C(OCC)C1CC1)C=1NC(=O)ON=1)c1cc(Cl)cnc1
CACTVS 3.385CCO[CH](C1CC1)c2nc3cc(nc(c4cncc(Cl)c4)c3n2[CH](C)[CH]5CC[CH](C)CC5)C6=NOC(=O)N6
OpenEye OEToolkits 2.0.7CCOC(c1nc2cc(nc(c2n1C(C)C3CCC(CC3)C)c4cc(cnc4)Cl)C5=NOC(=O)N5)C6CC6

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SMILES CANONICAL

CACTVS 3.385CCO[C@H](C1CC1)c2nc3cc(nc(c4cncc(Cl)c4)c3n2[C@H](C)[C@H]5CC[C@H](C)CC5)C6=NOC(=O)N6
OpenEye OEToolkits 2.0.7CCO[C@@H](c1nc2cc(nc(c2n1[C@H](C)C3CCC(CC3)C)c4cc(cnc4)Cl)C5=NOC(=O)N5)C6CC6

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InChI

InChI 1.03InChI=1S/C28H33ClN6O3/c1-4-37-25(18-9-10-18)27-32-21-12-22(26-33-28(36)38-34-26)31-23(19-11-20(29)14-30-13-19)24(21)35(27)16(3)17-7-5-15(2)6-8-17/h11-18,25H,4-10H2,1-3H3,(H,33,34,36)/t15-,16-,17-,25-/m1/s1

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InChIKey

InChI 1.03PJGMHURMTNPVFZ-TYPDQXGPSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[4-(5-chloropyridin-3-yl)-2-[(R)-cyclopropyl(ethoxy)methyl]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one
OpenEye OEToolkits 2.0.73-[4-(5-chloranylpyridin-3-yl)-2-[(~{R})-cyclopropyl(ethoxy)methyl]-3-[(1~{R})-1-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-4~{H}-1,2,4-oxadiazol-5-one

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PDB entries

Showing all 1 items

PDB-7na4:
HDM2 in complex with compound 63

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