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- ChemComp-9QW: (4~{S})-5-(5-chloranyl-1-methyl-2-oxidanylidene-pyridin-3-yl)-4-(... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9QW
NameName: (4~{S})-5-(5-chloranyl-1-methyl-2-oxidanylidene-pyridin-3-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one

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Chemical information

Composition
Formula: C26H24Cl2N6O4 / Number of atoms: 62 / Formula weight: 555.413 / Formal charge: 0
Others

5oc8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9QW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OC8
History
Create componentJun 30, 2017
Initial releaseAug 22, 2018
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COc1ncc(c(OC)n1)c2nc3C(=O)N([CH](c4ccc(Cl)cc4)c3n2C(C)C)C5=CC(=CN(C)C5=O)Cl
OpenEye OEToolkits 2.0.6CC(C)n1c2c(nc1c3cnc(nc3OC)OC)C(=O)N(C2c4ccc(cc4)Cl)C5=CC(=CN(C5=O)C)Cl

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SMILES CANONICAL

CACTVS 3.385COc1ncc(c(OC)n1)c2nc3C(=O)N([C@@H](c4ccc(Cl)cc4)c3n2C(C)C)C5=CC(=CN(C)C5=O)Cl
OpenEye OEToolkits 2.0.6CC(C)n1c2c(nc1c3cnc(nc3OC)OC)C(=O)N([C@H]2c4ccc(cc4)Cl)C5=CC(=CN(C5=O)C)Cl

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InChI

InChI 1.03InChI=1S/C26H24Cl2N6O4/c1-13(2)33-21-19(30-22(33)17-11-29-26(38-5)31-23(17)37-4)25(36)34(18-10-16(28)12-32(3)24(18)35)20(21)14-6-8-15(27)9-7-14/h6-13,20H,1-5H3/t20-/m0/s1

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InChIKey

InChI 1.03AGBSXNCBIWWLHD-FQEVSTJZSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(4~{S})-5-(5-chloranyl-1-methyl-2-oxidanylidene-pyridin-3-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one

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PDB entries

Showing all 1 items

PDB-5oc8:
HDM2 (17-111, WILD TYPE) COMPLEXED WITH NVP-HDM201 AT 1.56A

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