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N2D : Summary
Code
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N2D
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One-letter code
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X
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Molecule name
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N-[2-chloro-5-(1-{3-[4-(6-chloro-3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl}-6-oxo-1,6-dihydropyridazin-3-yl)benzyl]benzamide
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Systematic names
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Formula
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C34 H34 Cl2 N6 O3
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Formal charge
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0
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Molecular weight
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645.578 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Clc1ccc2c(c1)N(C(=O)N2C)C6CCN(CCCN3N=C(C=CC3=O)c4ccc(Cl)c(c4)CNC(=O)c5ccccc5)CC6 |
SMILES
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CACTVS |
3.370 |
CN1C(=O)N(C2CCN(CCCN3N=C(C=CC3=O)c4ccc(Cl)c(CNC(=O)c5ccccc5)c4)CC2)c6cc(Cl)ccc16 |
SMILES
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OpenEye OEToolkits |
1.7.0 |
CN1c2ccc(cc2N(C1=O)C3CCN(CC3)CCCN4C(=O)C=CC(=N4)c5ccc(c(c5)CNC(=O)c6ccccc6)Cl)Cl |
Canonical SMILES
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CACTVS |
3.370 |
CN1C(=O)N(C2CCN(CCCN3N=C(C=CC3=O)c4ccc(Cl)c(CNC(=O)c5ccccc5)c4)CC2)c6cc(Cl)ccc16 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
CN1c2ccc(cc2N(C1=O)C3CCN(CC3)CCCN4C(=O)C=CC(=N4)c5ccc(c(c5)CNC(=O)c6ccccc6)Cl)Cl |
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IUPAC InChI | InChI=1S/C34H34Cl2N6O3/c1-39-30-12-9-26(35)21-31(30)42(34(39)45)27-14-18-40(19-15-27)16-5-17-41-32(43)13-11-29(38-41)24-8-10-28(36)25(20-24)22-37-33(44)23-6-3-2-4-7-23/h2-4,6-13,20-21,27H,5,14-19,22H2,1H3,(H,37,44) |
IUPAC InChI key | ZJXORVFCSQEKCZ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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79 (45 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2010-04-29
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Last modified at
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2011-06-04
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Status
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Released
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Obsoleted
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Not Assigned
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