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- ChemComp-9I6: (2S,3R)-2-azanyl-N-[5-(7-bromanyl-6-chloranyl-4-oxidanylidene-qui... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9I6
NameName: (2S,3R)-2-azanyl-N-[5-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)pentyl]-3-oxidanyl-N-[[3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)phenyl]methyl]butanamide

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Chemical information

Composition
Formula: C32H33BrClN5O4 / Number of atoms: 76 / Formula weight: 666.993 / Formal charge: 0
Others

7wm7

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9I6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7WM7
History
Create componentJan 18, 2022
Initial releaseApr 27, 2022
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 3.385C[CH](O)[CH](N)C(=O)N(CCCCCN1C=Nc2cc(Br)c(Cl)cc2C1=O)Cc3cccc(c3)c4ccc5C(=O)NCc5c4
OpenEye OEToolkits 2.0.7CC(C(C(=O)N(CCCCCN1C=Nc2cc(c(cc2C1=O)Cl)Br)Cc3cccc(c3)c4ccc5c(c4)CNC5=O)N)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H](O)[C@H](N)C(=O)N(CCCCCN1C=Nc2cc(Br)c(Cl)cc2C1=O)Cc3cccc(c3)c4ccc5C(=O)NCc5c4
OpenEye OEToolkits 2.0.7C[C@H]([C@@H](C(=O)N(CCCCCN1C=Nc2cc(c(cc2C1=O)Cl)Br)Cc3cccc(c3)c4ccc5c(c4)CNC5=O)N)O

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InChI

InChI 1.03InChI=1S/C32H33BrClN5O4/c1-19(40)29(35)32(43)38(10-3-2-4-11-39-18-37-28-15-26(33)27(34)14-25(28)31(39)42)17-20-6-5-7-21(12-20)22-8-9-24-23(13-22)16-36-30(24)41/h5-9,12-15,18-19,29,40H,2-4,10-11,16-17,35H2,1H3,(H,36,41)/t19-,29+/m1/s1

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InChIKey

InChI 1.03BLRJMFLSHHBCFQ-XBBWARJSSA-N

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PDB entries

Showing all 1 items

PDB-7wm7:
Threonyl-tRNA synthetase from Salmonella enterica in complex with an inhibitor

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