9XL
Summary
| Name: | (2S)-2-amino-4-([3-(3-carbamoylphenyl)prop-2-yn-1-yl]{[(1R,2R,3S,4R)-4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methyl}amino)butanoic acid |
| Formula: | C26 H29 Cl N6 O5 |
| Formal charge: | 0 |
| Formula weight: | 540.999 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-amino-4-([3-(3-carbamoylphenyl)prop-2-yn-1-yl]{[(1R,2R,3S,4R)-4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methyl}amino)butanoic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-4-[3-(3-aminocarbonylphenyl)prop-2-ynyl-[[(1~{R},2~{R},3~{S},4~{R})-4-(4-chloranylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-bis(oxidanyl)cyclopentyl]methyl]amino]-2-azanyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NC(=O)c1cccc(c1)C#CCN(CCC(N)C(=O)O)CC1CC(C(O)C1O)n1ccc2c1ncnc2Cl |
| InChI | InChI | 1.03 | InChI=1S/C26H29ClN6O5/c27-23-18-6-10-33(25(18)31-14-30-23)20-12-17(21(34)22(20)35)13-32(9-7-19(28)26(37)38)8-2-4-15-3-1-5-16(11-15)24(29)36/h1,3,5-6,10-11,14,17,19-22,34-35H,7-9,12-13,28H2,(H2,29,36)(H,37,38)/t17-,19+,20-,21-,22+/m1/s1 |
| InChIKey | InChI | 1.03 | JIYDUPLVTSNGNC-BLCKVISQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CCN(CC#Cc1cccc(c1)C(N)=O)C[C@H]2C[C@H]([C@H](O)[C@@H]2O)n3ccc4c(Cl)ncnc34)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CCN(CC#Cc1cccc(c1)C(N)=O)C[CH]2C[CH]([CH](O)[CH]2O)n3ccc4c(Cl)ncnc34)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)C(=O)N)C#CCN(CC[C@@H](C(=O)O)N)C[C@H]2C[C@H]([C@@H]([C@@H]2O)O)n3ccc4c3ncnc4Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)C(=O)N)C#CCN(CCC(C(=O)O)N)CC2CC(C(C2O)O)n3ccc4c3ncnc4Cl |
