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- ChemComp-G67: (3S)-3-(methylsulfanyl)-1-(2-{4-[4-(1-methyl-1H-1,2,4-triazol-3-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: G67
NameName: (3S)-3-(methylsulfanyl)-1-(2-{4-[4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}-2-oxoethyl)-N-(3-{6-[(propan-2-yl)oxy]pyridin-3-yl}-1H-indazol-5-yl)pyrrolidine-3-carboxamide

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Chemical information

Composition
Formula: C37H41N9O3S / Number of atoms: 91 / Formula weight: 691.845 / Formal charge: 0
Others

6dcg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G67 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DCG
History
Create componentMay 9, 2018
Initial releaseAug 8, 2018
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / GtoPharmacology / PubChem / SureChEMBL / 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(N1CCC(=CC1)c3ccc(c2nn(C)cn2)cc3)CN4CC(CC4)(SC)C(=O)Nc5cc6c(cc5)nnc6c7cnc(cc7)OC(C)C
CACTVS 3.385CS[C]1(CCN(CC(=O)N2CCC(=CC2)c3ccc(cc3)c4ncn(C)n4)C1)C(=O)Nc5ccc6[nH]nc(c7ccc(OC(C)C)nc7)c6c5
OpenEye OEToolkits 2.0.6CC(C)Oc1ccc(cn1)c2c3cc(ccc3[nH]n2)NC(=O)C4(CCN(C4)CC(=O)N5CCC(=CC5)c6ccc(cc6)c7ncn(n7)C)SC

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SMILES CANONICAL

CACTVS 3.385CS[C@]1(CCN(CC(=O)N2CCC(=CC2)c3ccc(cc3)c4ncn(C)n4)C1)C(=O)Nc5ccc6[nH]nc(c7ccc(OC(C)C)nc7)c6c5
OpenEye OEToolkits 2.0.6CC(C)Oc1ccc(cn1)c2c3cc(ccc3[nH]n2)NC(=O)[C@@]4(CCN(C4)CC(=O)N5CCC(=CC5)c6ccc(cc6)c7ncn(n7)C)SC

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InChI

InChI 1.03InChI=1S/C37H41N9O3S/c1-24(2)49-32-12-9-28(20-38-32)34-30-19-29(10-11-31(30)41-42-34)40-36(48)37(50-4)15-18-45(22-37)21-33(47)46-16-13-26(14-17-46)25-5-7-27(8-6-25)35-39-23-44(3)43-35/h5-13,19-20,23-24H,14-18,21-22H2,1-4H3,(H,40,48)(H,41,42)/t37-/m0/s1

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InChIKey

InChI 1.03KPQQGHGDBBJGFA-QNGWXLTQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S)-3-(methylsulfanyl)-1-(2-{4-[4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}-2-oxoethyl)-N-(3-{6-[(propan-2-yl)oxy]pyridin-3-yl}-1H-indazol-5-yl)pyrrolidine-3-carboxamide
OpenEye OEToolkits 2.0.6(3~{S})-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2~{H}-pyridin-1-yl]-2-oxidanylidene-ethyl]-~{N}-[3-(6-propan-2-yloxypyridin-3-yl)-1~{H}-indazol-5-yl]pyrrolidine-3-carboxamide

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PDB entries

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PDB-6dcg:
Discovery of MK-8353: An Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology

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