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VNT : Summary
Code
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VNT
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One-letter code
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X
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Molecule name
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N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
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Systematic names
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Formula
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C25 H18 Cl2 N6 O2
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Formal charge
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0
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Molecular weight
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505.355 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Clc1ccc(c(Cl)c1)C(NC(=O)c4ccc(c2nnc(o2)c3ccccc3)cc4)Cn5ncnc5 |
SMILES
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CACTVS |
3.385 |
Clc1ccc([CH](Cn2cncn2)NC(=O)c3ccc(cc3)c4oc(nn4)c5ccccc5)c(Cl)c1 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)c2nnc(o2)c3ccc(cc3)C(=O)NC(Cn4cncn4)c5ccc(cc5Cl)Cl |
Canonical SMILES
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CACTVS |
3.385 |
Clc1ccc([C@H](Cn2cncn2)NC(=O)c3ccc(cc3)c4oc(nn4)c5ccccc5)c(Cl)c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)c2nnc(o2)c3ccc(cc3)C(=O)N[C@@H](Cn4cncn4)c5ccc(cc5Cl)Cl |
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IUPAC InChI | InChI=1S/C25H18Cl2N6O2/c26-19-10-11-20(21(27)12-19)22(13-33-15-28-14-29-33)30-23(34)16-6-8-18(9-7-16)25-32-31-24(35-25)17-4-2-1-3-5-17/h1-12,14-15,22H,13H2,(H,30,34)/t22-/m0/s1 |
IUPAC InChI key | KSMSKLCCSVEWDM-QFIPXVFZSA-N |
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wwPDB Information |
Atom count
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53 (35 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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2012-08-01
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Last modified at
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2013-07-12
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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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