7GQ
Summary
| Name: | N-[(1S,4S,7R)-2-(3-amino-4-chloro[1,2]oxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(3-methyl-1H-1,2,4-triazol-1-yl)benzamide |
| Formula: | C22 H20 Cl2 N8 O2 |
| Formal charge: | 0 |
| Formula weight: | 499.353 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(1S,4S,7R)-2-(3-amino-4-chloro[1,2]oxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(3-methyl-1H-1,2,4-triazol-1-yl)benzamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[(1~{S},4~{S},7~{R})-2-(3-azanyl-4-chloranyl-[1,2]oxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloranyl-4-(3-methyl-1,2,4-triazol-1-yl)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc2c1c(N)noc1c(nc2)N3CC4C(C3CC4)NC(c5ccc(cc5Cl)n6nc(nc6)C)=O |
| InChI | InChI | 1.03 | InChI=1S/C22H20Cl2N8O2/c1-10-27-9-32(29-10)12-3-4-13(14(23)6-12)22(33)28-18-11-2-5-16(18)31(8-11)21-19-17(15(24)7-26-21)20(25)30-34-19/h3-4,6-7,9,11,16,18H,2,5,8H2,1H3,(H2,25,30)(H,28,33)/t11-,16-,18+/m0/s1 |
| InChIKey | InChI | 1.03 | KWAYYBDVPSPGPN-SDDDUWNISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncn(n1)c2ccc(C(=O)N[C@@H]3[C@H]4CC[C@@H]3N(C4)c5ncc(Cl)c6c(N)noc56)c(Cl)c2 |
| SMILES | CACTVS | 3.385 | Cc1ncn(n1)c2ccc(C(=O)N[CH]3[CH]4CC[CH]3N(C4)c5ncc(Cl)c6c(N)noc56)c(Cl)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1ncn(n1)c2ccc(c(c2)Cl)C(=O)N[C@@H]3[C@H]4CC[C@@H]3N(C4)c5c6c(c(cn5)Cl)c(no6)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1ncn(n1)c2ccc(c(c2)Cl)C(=O)NC3C4CCC3N(C4)c5c6c(c(cn5)Cl)c(no6)N |
