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- ChemComp-30J: 6-[(2R)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 30J
NameName: 6-[(2R)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carbonitrile

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Chemical information

Composition
Formula: C26H23ClN6 / Number of atoms: 56 / Formula weight: 454.954 / Formal charge: 0
Others

4q6r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 30J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Q6R
History
Create componentMay 12, 2014
Initial releaseMay 21, 2014
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / Nikkaji / PubChem / ZINC / 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 12.01Clc1cc4c(cc1)c(nnc4N3CC(N(c2ncc(C#N)cc2)CC3)C)Cc5ccccc5
CACTVS 3.385C[CH]1CN(CCN1c2ccc(cn2)C#N)c3nnc(Cc4ccccc4)c5ccc(Cl)cc35
OpenEye OEToolkits 1.7.6CC1CN(CCN1c2ccc(cn2)C#N)c3c4cc(ccc4c(nn3)Cc5ccccc5)Cl

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CN(CCN1c2ccc(cn2)C#N)c3nnc(Cc4ccccc4)c5ccc(Cl)cc35
OpenEye OEToolkits 1.7.6C[C@@H]1CN(CCN1c2ccc(cn2)C#N)c3c4cc(ccc4c(nn3)Cc5ccccc5)Cl

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InChI

InChI 1.03InChI=1S/C26H23ClN6/c1-18-17-32(11-12-33(18)25-10-7-20(15-28)16-29-25)26-23-14-21(27)8-9-22(23)24(30-31-26)13-19-5-3-2-4-6-19/h2-10,14,16,18H,11-13,17H2,1H3/t18-/m1/s1

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InChIKey

InChI 1.03XUZUIICAPXZZDU-GOSISDBHSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-[(2R)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carbonitrile
OpenEye OEToolkits 1.7.66-[(2R)-4-[7-chloranyl-4-(phenylmethyl)phthalazin-1-yl]-2-methyl-piperazin-1-yl]pyridine-3-carbonitrile

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PDB entries

Showing all 1 items

PDB-4q6r:
Crystal structure of human sphingosine-1-phosphate lyase in complex with inhibitor 6-[(2R)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carbonitrile

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