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- ChemComp-9I9: (2S,3R)-2-azanyl-N-[(1R)-2-[3-[6,7-bis(chloranyl)-4-oxidanylidene... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9I9
NameName: (2S,3R)-2-azanyl-N-[(1R)-2-[3-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]propanoylamino]-1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-3-oxidanyl-butanamide

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Chemical information

Composition
Formula: C30H28Cl2F3N5O4 / Number of atoms: 72 / Formula weight: 650.476 / Formal charge: 0
Others

7wmf

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9I9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7WMF
History
Create componentJan 18, 2022
Initial releaseApr 27, 2022
External linksUniChem / ChemSpider / 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

CACTVS 3.385C[CH](O)[CH](N)C(=O)N[CH](CNC(=O)CCN1C=Nc2cc(Cl)c(Cl)cc2C1=O)c3cccc(c3)c4ccc(cc4)C(F)(F)F
OpenEye OEToolkits 2.0.7CC(C(C(=O)NC(CNC(=O)CCN1C=Nc2cc(c(cc2C1=O)Cl)Cl)c3cccc(c3)c4ccc(cc4)C(F)(F)F)N)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCN1C=Nc2cc(Cl)c(Cl)cc2C1=O)c3cccc(c3)c4ccc(cc4)C(F)(F)F
OpenEye OEToolkits 2.0.7C[C@H]([C@@H](C(=O)N[C@@H](CNC(=O)CCN1C=Nc2cc(c(cc2C1=O)Cl)Cl)c3cccc(c3)c4ccc(cc4)C(F)(F)F)N)O

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InChI

InChI 1.03InChI=1S/C30H28Cl2F3N5O4/c1-16(41)27(36)28(43)39-25(19-4-2-3-18(11-19)17-5-7-20(8-6-17)30(33,34)35)14-37-26(42)9-10-40-15-38-24-13-23(32)22(31)12-21(24)29(40)44/h2-8,11-13,15-16,25,27,41H,9-10,14,36H2,1H3,(H,37,42)(H,39,43)/t16-,25+,27+/m1/s1

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InChIKey

InChI 1.03MITSAJKYFZWXSM-YDZMPMGISA-N

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PDB entries

Showing all 1 items

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

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