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- ChemComp-YGR: (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxypyridi... -

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Basic information

EntryDatabase: PDB chemical components / ID: YGR
NameName: (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxypyridin-4-yl)-4-(dimethylamino)-1-(2,3,6-trimethoxypyridin-4-yl)butan-2-ol

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Chemical information

Composition
Formula: C31H37BrN4O7 / Number of atoms: 80 / Formula weight: 657.552 / Formal charge: 0
Others

8g0b

Type: non-polymer / PDB classification: HETAIN / Three letter code: YGR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8G0B
History
Create componentFeb 1, 2023
Initial releaseFeb 15, 2023
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01COc1nc(cc(c1OC)C(c1cc2cc(Br)ccc2nc1OC)C(O)(CCN(C)C)c1cc(OC)nc(OC)c1)OC
CACTVS 3.385COc1cc(cc(OC)n1)[C](O)(CCN(C)C)[CH](c2cc3cc(Br)ccc3nc2OC)c4cc(OC)nc(OC)c4OC
OpenEye OEToolkits 2.0.7CN(C)CCC(c1cc(nc(c1)OC)OC)(C(c2cc3cc(ccc3nc2OC)Br)c4cc(nc(c4OC)OC)OC)O

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SMILES CANONICAL

CACTVS 3.385COc1cc(cc(OC)n1)[C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c4cc(OC)nc(OC)c4OC
OpenEye OEToolkits 2.0.7CN(C)CC[C@@](c1cc(nc(c1)OC)OC)([C@@H](c2cc3cc(ccc3nc2OC)Br)c4cc(nc(c4OC)OC)OC)O

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InChI

InChI 1.06InChI=1S/C31H37BrN4O7/c1-36(2)12-11-31(37,19-15-24(38-3)34-25(16-19)39-4)27(21-17-26(40-5)35-30(43-8)28(21)41-6)22-14-18-13-20(32)9-10-23(18)33-29(22)42-7/h9-10,13-17,27,37H,11-12H2,1-8H3/t27-,31-/m1/s1

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InChIKey

InChI 1.06HHDDKDPLFXIPBX-DLFZDVPBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxypyridin-4-yl)-4-(dimethylamino)-1-(2,3,6-trimethoxypyridin-4-yl)butan-2-ol
OpenEye OEToolkits 2.0.7(1~{R},2~{S})-1-(6-bromanyl-2-methoxy-quinolin-3-yl)-2-(2,6-dimethoxypyridin-4-yl)-4-(dimethylamino)-1-(2,3,6-trimethoxypyridin-4-yl)butan-2-ol

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PDB entries

Showing all 4 items

PDB-8g0b:
Cryo-EM structure of TBAJ-876-bound Mycobacterium smegmatis ATP synthase FO region

PDB-8g0c:
Cryo-EM structure of TBAJ-876-bound Mycobacterium smegmatis ATP synthase rotational state 1 (backbone model)

PDB-8g0d:
Cryo-EM structure of TBAJ-876-bound Mycobacterium smegmatis ATP synthase rotational state 2 (backbone model)

PDB-8g0e:
Cryo-EM structure of TBAJ-876-bound Mycobacterium smegmatis ATP synthase rotational state 3

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