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B4Y : Summary
Code
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B4Y
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One-letter code
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X
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Molecule name
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(2R)-N-(3-cyanophenyl)-2-(3-{[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl}phenyl)pyrrolidine-1-carboxamide
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Systematic names
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Formula
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C28 H30 N6 O2 S
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Formal charge
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0
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Molecular weight
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514.642 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
n1c5c(sc1NC(c4cccc(C2CCCN2C(Nc3cc(C#N)ccc3)=O)c4)=O)CC(CC5)N(C)C |
SMILES
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CACTVS |
3.385 |
CN(C)[CH]1CCc2nc(NC(=O)c3cccc(c3)[CH]4CCCN4C(=O)Nc5cccc(c5)C#N)sc2C1 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CN(C)C1CCc2c(sc(n2)NC(=O)c3cccc(c3)C4CCCN4C(=O)Nc5cccc(c5)C#N)C1 |
Canonical SMILES
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CACTVS |
3.385 |
CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(c3)[C@H]4CCCN4C(=O)Nc5cccc(c5)C#N)sc2C1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CN(C)[C@H]1CCc2c(sc(n2)NC(=O)c3cccc(c3)[C@H]4CCCN4C(=O)Nc5cccc(c5)C#N)C1 |
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IUPAC InChI | InChI=1S/C28H30N6O2S/c1-33(2)22-11-12-23-25(16-22)37-27(31-23)32-26(35)20-8-4-7-19(15-20)24-10-5-13-34(24)28(36)30-21-9-3-6-18(14-21)17-29/h3-4,6-9,14-15,22,24H,5,10-13,16H2,1-2H3,(H,30,36)(H,31,32,35)/t22-,24+/m0/s1 |
IUPAC InChI key | HOQOXPZIFORKKX-LADGPHEKSA-N |
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wwPDB Information |
Atom count
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67 (37 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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2017-08-01
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Last modified at
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2018-07-27
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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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