A1DWD
Summary
| Name: | (3R,4R)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-4-hydroxypyrrolidin-2-one |
| Formula: | C14 H12 F N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 301.276 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3R,4R)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-4-hydroxypyrrolidin-2-one |
| OpenEye OEToolkits | 3.1.0.0 | (3~{R},4~{R})-3-[(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)amino]-4-oxidanyl-pyrrolidin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OC1CNC(=O)C1Nc1ncnc2[NH]c3cc(F)ccc3c12 |
| InChI | InChI | 1.06 | InChI=1S/C14H12FN5O2/c15-6-1-2-7-8(3-6)19-12-10(7)13(18-5-17-12)20-11-9(21)4-16-14(11)22/h1-3,5,9,11,21H,4H2,(H,16,22)(H2,17,18,19,20)/t9-,11-/m1/s1 |
| InChIKey | InChI | 1.06 | YZJAUSCEESNGER-MWLCHTKSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1CNC(=O)[C@@H]1Nc2ncnc3[nH]c4cc(F)ccc4c23 |
| SMILES | CACTVS | 3.385 | O[CH]1CNC(=O)[CH]1Nc2ncnc3[nH]c4cc(F)ccc4c23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc2c(cc1F)[nH]c3c2c(ncn3)N[C@@H]4[C@@H](CNC4=O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc2c(cc1F)[nH]c3c2c(ncn3)NC4C(CNC4=O)O |
