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D62 : Summary
Code
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D62
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One-letter code
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X
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Molecule name
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(4aS,8aR)-2-(1-{2-aminothieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-4-(3,4- dimethoxyphenyl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one
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Systematic names
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Formula
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C27 H30 N6 O3 S
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Formal charge
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0
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Molecular weight
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518.631 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
COc1ccc(cc1OC)C2=NN(C3CCN(CC3)c4nc(N)nc5sccc45)C(=O)[CH]6CC=CC[CH]26 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
COc1ccc(cc1OC)C2=NN(C(=O)C3C2CC=CC3)C4CCN(CC4)c5c6ccsc6nc(n5)N |
Canonical SMILES
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CACTVS |
3.385 |
COc1ccc(cc1OC)C2=NN(C3CCN(CC3)c4nc(N)nc5sccc45)C(=O)[C@@H]6CC=CC[C@H]26 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
COc1ccc(cc1OC)C2=NN(C(=O)[C@H]3[C@@H]2CC=CC3)C4CCN(CC4)c5c6ccsc6nc(n5)N |
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IUPAC InChI | InChI=1S/C27H30N6O3S/c1-35-21-8-7-16(15-22(21)36-2)23-18-5-3-4-6-19(18)26(34)33(31-23)17-9-12-32(13-10-17)24-20-11-14-37-25(20)30-27(28)29-24/h3-4,7-8,11,14-15,17-19H,5-6,9-10,12-13H2,1-2H3,(H2,28,29,30)/t18-,19+/m0/s1 |
IUPAC InChI key | VRSCGUCAJHMOSB-RBUKOAKNSA-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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2017-12-28
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Last modified at
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2019-04-05
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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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