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5NY : Summary
Code
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5NY
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One-letter code
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X
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Molecule name
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2-chloranyl-~{N}-[(7~{S})-2-methyl-7-phenyl-10-(1~{H}-1,2,3,4-tetrazol-5-yl)-8,9-dihydro-6~{H}-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide
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Systematic names
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Formula
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C29 H24 Cl N9 O
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Formal charge
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0
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Molecular weight
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550.014 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
Cc1ccc2n3C[C](CCc3c(c4[nH]nnn4)c2c1)(NC(=O)c5ccc(cc5Cl)n6cnnc6)c7ccccc7 |
SMILES
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OpenEye OEToolkits |
2.0.4 |
Cc1ccc2c(c1)c(c3n2CC(CC3)(c4ccccc4)NC(=O)c5ccc(cc5Cl)n6cnnc6)c7[nH]nnn7 |
Canonical SMILES
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CACTVS |
3.385 |
Cc1ccc2n3C[C@@](CCc3c(c4[nH]nnn4)c2c1)(NC(=O)c5ccc(cc5Cl)n6cnnc6)c7ccccc7 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.4 |
Cc1ccc2c(c1)c(c3n2C[C@](CC3)(c4ccccc4)NC(=O)c5ccc(cc5Cl)n6cnnc6)c7[nH]nnn7 |
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IUPAC InChI | InChI=1S/C29H24ClN9O/c1-18-7-10-24-22(13-18)26(27-34-36-37-35-27)25-11-12-29(15-39(24)25,19-5-3-2-4-6-19)33-28(40)21-9-8-20(14-23(21)30)38-16-31-32-17-38/h2-10,13-14,16-17H,11-12,15H2,1H3,(H,33,40)(H,34,35,36,37)/t29-/m1/s1 |
IUPAC InChI key | TUCDMISJVGVBLL-GDLZYMKVSA-N |
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wwPDB Information |
Atom count
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64 (40 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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2015-10-28
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Last modified at
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2015-11-13
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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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