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- ChemComp-RXN: (S)-2-benzyl-6-(8-chloro-5-methyl-4-oxo-2,3,4,5-tetrahydrobenzo[b... -

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Basic information

EntryDatabase: PDB chemical components / ID: RXN
NameName: (S)-2-benzyl-6-(8-chloro-5-methyl-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]oxazepin-3-yl)-7-oxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-c]pyridine-3-carboxamide
Synonyms: 6-[(3S)-8-chloranyl-5-methyl-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-7-oxidanylidene-2-(phenylmethyl)-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide; LIJTF500025

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Chemical information

Composition
Formula: C24H22ClN5O4 / Number of atoms: 56 / Formula weight: 479.916 / Formal charge: 0
Others

7atu

Type: non-polymer / PDB classification: HETAIN / Three letter code: RXN / Model coordinates PDB-ID: 7ATU
History
Create componentOct 31, 2020
Initial releaseDec 23, 2020
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CN1C(=O)[CH](COc2cc(Cl)ccc12)N3CCc4c(nn(Cc5ccccc5)c4C(N)=O)C3=O
OpenEye OEToolkits 2.0.7CN1c2ccc(cc2OCC(C1=O)N3CCc4c(nn(c4C(=O)N)Cc5ccccc5)C3=O)Cl

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)[C@H](COc2cc(Cl)ccc12)N3CCc4c(nn(Cc5ccccc5)c4C(N)=O)C3=O
OpenEye OEToolkits 2.0.7CN1c2ccc(cc2OC[C@@H](C1=O)N3CCc4c(nn(c4C(=O)N)Cc5ccccc5)C3=O)Cl

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InChI

InChI 1.03InChI=1S/C24H22ClN5O4/c1-28-17-8-7-15(25)11-19(17)34-13-18(23(28)32)29-10-9-16-20(24(29)33)27-30(21(16)22(26)31)12-14-5-3-2-4-6-14/h2-8,11,18H,9-10,12-13H2,1H3,(H2,26,31)/t18-/m0/s1

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InChIKey

InChI 1.03KIBQDIDFPAQGOU-SFHVURJKSA-N

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PDB entries

Showing all 1 items

PDB-7atu:
The LIMK1 Kinase Domain Bound To LIJTF500025

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