VB7
Summary
| Name: | {(1R,2S,4R)-4-[(5-{4-[(1R)-3,4-dihydro-1H-2-benzopyran-1-yl]thiophene-2-carbonyl}pyrimidin-4-yl)amino]-2-hydroxycyclopentyl}methyl sulfamate |
| Formula: | C24 H26 N4 O6 S2 |
| Formal charge: | 0 |
| Formula weight: | 530.616 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {(1R,2S,4R)-4-[(5-{4-[(1R)-3,4-dihydro-1H-2-benzopyran-1-yl]thiophene-2-carbonyl}pyrimidin-4-yl)amino]-2-hydroxycyclopentyl}methyl sulfamate |
| OpenEye OEToolkits | 2.0.7 | [(1~{R},2~{S},4~{R})-4-[[5-[4-[(1~{R})-3,4-dihydro-1~{H}-isochromen-1-yl]thiophen-2-yl]carbonylpyrimidin-4-yl]amino]-2-oxidanyl-cyclopentyl]methyl sulfamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c4ncc(C(c3cc(C2c1ccccc1CCO2)cs3)=O)c(n4)NC5CC(C(C5)O)COS(=O)(N)=O |
| InChI | InChI | 1.03 | InChI=1S/C24H26N4O6S2/c25-36(31,32)34-11-15-7-17(9-20(15)29)28-24-19(10-26-13-27-24)22(30)21-8-16(12-35-21)23-18-4-2-1-3-14(18)5-6-33-23/h1-4,8,10,12-13,15,17,20,23,29H,5-7,9,11H2,(H2,25,31,32)(H,26,27,28)/t15-,17-,20+,23+/m1/s1 |
| InChIKey | InChI | 1.03 | HKKCQZRJLCIYQD-NPDZVAPOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[S](=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc2ncncc2C(=O)c3scc(c3)[C@@H]4OCCc5ccccc45 |
| SMILES | CACTVS | 3.385 | N[S](=O)(=O)OC[CH]1C[CH](C[CH]1O)Nc2ncncc2C(=O)c3scc(c3)[CH]4OCCc5ccccc45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)CCO[C@H]2c3cc(sc3)C(=O)c4cncnc4N[C@@H]5C[C@@H]([C@H](C5)O)COS(=O)(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)CCOC2c3cc(sc3)C(=O)c4cncnc4NC5CC(C(C5)O)COS(=O)(=O)N |
