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- ChemComp-JHC: [(2S)-2-[(2S)-butan-2-yl]-4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-di... -

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Basic information

EntryDatabase: PDB chemical components / ID: JHC
NameName: [(2S)-2-[(2S)-butan-2-yl]-4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone

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Chemical information

Composition
Formula: C26H29ClN6O2 / Number of atoms: 64 / Formula weight: 493 / Formal charge: 0
Others

6v9s

Type: non-polymer / PDB classification: HETAIN / Three letter code: JHC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6V9S
History
Create componentDec 20, 2019
Initial releaseJul 15, 2020
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

ACDLabs 12.01N3(c2oc1c(cc(cc1)Cl)n2)CC(C(CC)C)N(CCC3)C(=O)c4c(ccc(c4)C)n5nccn5
CACTVS 3.385CC[CH](C)[CH]1CN(CCCN1C(=O)c2cc(C)ccc2n3nccn3)c4oc5ccc(Cl)cc5n4
OpenEye OEToolkits 2.0.7CCC(C)C1CN(CCCN1C(=O)c2cc(ccc2n3nccn3)C)c4nc5cc(ccc5o4)Cl

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SMILES CANONICAL

CACTVS 3.385CC[C@H](C)[C@H]1CN(CCCN1C(=O)c2cc(C)ccc2n3nccn3)c4oc5ccc(Cl)cc5n4
OpenEye OEToolkits 2.0.7CC[C@H](C)[C@H]1CN(CCCN1C(=O)c2cc(ccc2n3nccn3)C)c4nc5cc(ccc5o4)Cl

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InChI

InChI 1.03InChI=1S/C26H29ClN6O2/c1-4-18(3)23-16-31(26-30-21-15-19(27)7-9-24(21)35-26)12-5-13-32(23)25(34)20-14-17(2)6-8-22(20)33-28-10-11-29-33/h6-11,14-15,18,23H,4-5,12-13,16H2,1-3H3/t18-,23+/m0/s1

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InChIKey

InChI 1.03CRLKYMWQHWKXAE-FDDCHVKYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(2S)-2-[(2S)-butan-2-yl]-4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone
OpenEye OEToolkits 2.0.7[(2~{S})-2-[(2~{S})-butan-2-yl]-4-(5-chloranyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(1,2,3-triazol-2-yl)phenyl]methanone

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PDB entries

Showing all 1 items

PDB-6v9s:
Structure-based development of subtype-selective orexin 1 receptor antagonists

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