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4-{(3R)-3-[(1,3-thiazol-2-yl)methyl]pyrrolidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine
Created: | 2020-11-17 |
Last modified: | 2022-07-13 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 35 |
Chiral Atom Count | 1 |
Bond Count | 38 |
Aromatic Bond Count | 15 |
Chemical Component Summary | |
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Name | 4-{(3R)-3-[(1,3-thiazol-2-yl)methyl]pyrrolidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine |
Systematic Name (OpenEye OEToolkits) | 2-[[(3~{R})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-1,3-thiazole |
Formula | C14 H15 N5 S |
Molecular Weight | 285.367 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | n1ccc2c1ncnc2N4CCC(Cc3nccs3)C4 |
SMILES | CACTVS | 3.385 | C1CN(C[CH]1Cc2sccn2)c3ncnc4[nH]ccc34 |
SMILES | OpenEye OEToolkits | 2.0.7 | c1c[nH]c2c1c(ncn2)N3CCC(C3)Cc4nccs4 |
Canonical SMILES | CACTVS | 3.385 | C1CN(C[C@H]1Cc2sccn2)c3ncnc4[nH]ccc34 |
Canonical SMILES | OpenEye OEToolkits | 2.0.7 | c1c[nH]c2c1c(ncn2)N3CC[C@@H](C3)Cc4nccs4 |
InChI | InChI | 1.03 | InChI=1S/C14H15N5S/c1-3-16-13-11(1)14(18-9-17-13)19-5-2-10(8-19)7-12-15-4-6-20-12/h1,3-4,6,9-10H,2,5,7-8H2,(H,16,17,18)/t10-/m1/s1 |
InChIKey | InChI | 1.03 | XUBYDFCDYPJZTA-SNVBAGLBSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 164513191 |