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- ChemComp-VLH: (2S,4R)-1-[(2R)-2-[3-[2-[4-[3-[4-[(1R,5S)-3-[3-azanyl-6-(2-hydrox... -

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Basic information

EntryDatabase: PDB chemical components / ID: VLH
NameName: (2S,4R)-1-[(2R)-2-[3-[2-[4-[3-[4-[(1R,5S)-3-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridin-2-yl]oxycyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]- ...Name: (2S,4R)-1-[(2R)-2-[3-[2-[4-[3-[4-[(1R,5S)-3-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridin-2-yl]oxycyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide

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Chemical information

Composition
Formula: C57H69N11O8S / Number of atoms: 146 / Formula weight: 1068.292 / Formal charge: 0
Others

8qjr

Type: non-polymer / PDB classification: HETAIN / Three letter code: VLH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8QJR
History
Create componentSep 13, 2023
Initial releaseJan 17, 2024
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

CACTVS 3.385CC(C)[CH](C(=O)N1C[CH](O)C[CH]1C(=O)N[CH](C)c2ccc(cc2)c3scnc3C)c4onc(OCCN5CC[CH](CC5)O[CH]6C[CH](C6)Oc7cc(ccn7)N8[CH]9CC[CH]8CN(C9)c%10cc(nnc%10N)c%11ccccc%11O)c4
OpenEye OEToolkits 2.0.7Cc1c(scn1)c2ccc(cc2)C(C)NC(=O)C3CC(CN3C(=O)C(c4cc(no4)OCCN5CCC(CC5)OC6CC(C6)Oc7cc(ccn7)N8C9CCC8CN(C9)c1cc(nnc1N)c1ccccc1O)C(C)C)O

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c2ccc(cc2)c3scnc3C)c4onc(OCCN5CC[C@H](CC5)O[C@@H]6C[C@H](C6)Oc7cc(ccn7)N8[C@@H]9CC[C@H]8CN(C9)c%10cc(nnc%10N)c%11ccccc%11O)c4
OpenEye OEToolkits 2.0.7Cc1c(scn1)c2ccc(cc2)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](c4cc(no4)OCCN5CCC(CC5)OC6CC(C6)Oc7cc(ccn7)N8[C@@H]9CC[C@H]8CN(C9)c1cc(nnc1N)c1ccccc1O)C(C)C)O

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InChI

InChI 1.06InChI=1S/C57H69N11O8S/c1-33(2)53(57(72)67-31-41(69)24-48(67)56(71)61-34(3)36-9-11-37(12-10-36)54-35(4)60-32-77-54)50-28-52(64-76-50)73-22-21-65-19-16-42(17-20-65)74-43-25-44(26-43)75-51-23-38(15-18-59-51)68-39-13-14-40(68)30-66(29-39)47-27-46(62-63-55(47)58)45-7-5-6-8-49(45)70/h5-12,15,18,23,27-28,32-34,39-44,48,53,69-70H,13-14,16-17,19-22,24-26,29-31H2,1-4H3,(H2,58,63)(H,61,71)/t34-,39?,40?,41+,43-,44-,48+,53+/m0/s1

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InChIKey

InChI 1.06MOMWKZXTQZEWBK-QRYPXUBRSA-N

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PDB entries

Showing all 1 items

PDB-8qjr:
BRG1 bromodomain in complex with VBC via compound 17

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