ZV1
概要
表記: | N-{4-[5-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)pentyl]-2-fluorobenzoyl}-D-glutamic acid |
組成式: | C23 H26 F N5 O6 |
電荷: | 0 |
化学式量: | 487.481 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 | N-{4-[5-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)pentyl]-2-fluorobenzoyl}-D-glutamic acid |
OpenEye OEToolkits | 2.0.7 | (2~{R})-2-[[4-[5-(2-azanyl-4-oxidanylidene-3~{H}-pyrrolo[3,2-d]pyrimidin-5-yl)pentyl]-2-fluoranyl-phenyl]carbonylamino]pentanedioic 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(CCC(=O)O)NC(=O)c1ccc(cc1F)CCCCCn1ccc2N=C(N)NC(=O)c21 |
InChI | InChI | 1.06 | InChI=1S/C23H26FN5O6/c24-15-12-13(5-6-14(15)20(32)26-17(22(34)35)7-8-18(30)31)4-2-1-3-10-29-11-9-16-19(29)21(33)28-23(25)27-16/h5-6,9,11-12,17H,1-4,7-8,10H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t17-/m1/s1 |
InChIKey | InChI | 1.06 | SPSKTOLBULFCQW-QGZVFWFLSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2ccn(CCCCCc3ccc(c(F)c3)C(=O)N[C@H](CCC(O)=O)C(O)=O)c2C(=O)N1 |
SMILES | CACTVS | 3.385 | NC1=Nc2ccn(CCCCCc3ccc(c(F)c3)C(=O)N[CH](CCC(O)=O)C(O)=O)c2C(=O)N1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1CCCCCn2ccc3c2C(=O)NC(=N3)N)F)C(=O)N[C@H](CCC(=O)O)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1CCCCCn2ccc3c2C(=O)NC(=N3)N)F)C(=O)NC(CCC(=O)O)C(=O)O |