QIR
概要
表記: | (2S)-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl](hydroxy)acetic acid |
組成式: | C17 H17 F N4 O3 |
電荷: | 0 |
化学式量: | 344.34 Da |
分子種別: | non-polymer |
化合物名
プログラム | バージョン | 表記 |
ACDLabs | 12.01 | (2S)-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl](hydroxy)acetic acid |
OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[(3~{R})-1-(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]-2-oxidanyl-ethanoic acid |
化合物記述子(線形表記)
種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(O)C(O)C1CCCN(C1)c1ncnc2[NH]c3cc(F)ccc3c12 |
InChI | InChI | 1.03 | InChI=1S/C17H17FN4O3/c18-10-3-4-11-12(6-10)21-15-13(11)16(20-8-19-15)22-5-1-2-9(7-22)14(23)17(24)25/h3-4,6,8-9,14,23H,1-2,5,7H2,(H,24,25)(H,19,20,21)/t9-,14+/m1/s1 |
InChIKey | InChI | 1.03 | ILIKJSAPLUUPEN-OTYXRUKQSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]([C@@H]1CCCN(C1)c2ncnc3[nH]c4cc(F)ccc4c23)C(O)=O |
SMILES | CACTVS | 3.385 | O[CH]([CH]1CCCN(C1)c2ncnc3[nH]c4cc(F)ccc4c23)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCC[C@H](C4)[C@@H](C(=O)O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCCC(C4)C(C(=O)O)O |