A1ABZ
Summary
| Name: | (2E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid |
| Formula: | C18 H19 N4 O7 P |
| Formal charge: | 0 |
| Formula weight: | 434.34 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{E})-2-[(~{Z})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)-1~{H}-pyridin-4-ylidene]methyl]imino-3-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(\Cc1c[NH]c2ncccc21)=N\C=C1/C(O)=C(C)NC=C1COP(=O)(O)O |
| InChI | InChI | 1.06 | InChI=1S/C18H19N4O7P/c1-10-16(23)14(12(7-20-10)9-29-30(26,27)28)8-21-15(18(24)25)5-11-6-22-17-13(11)3-2-4-19-17/h2-4,6-8,20,23H,5,9H2,1H3,(H,19,22)(H,24,25)(H2,26,27,28)/b14-8-,21-15+ |
| InChIKey | InChI | 1.06 | DXWNFHNHJCXRNK-USDIAXPHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C(O)C(=C\N=C(Cc2c[nH]c3ncccc23)C(O)=O)/C(=CN1)CO[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | CC1=C(O)C(=CN=C(Cc2c[nH]c3ncccc23)C(O)=O)C(=CN1)CO[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=C(/C(=C\N=C(/Cc2c[nH]c3c2cccn3)\C(=O)O)/C(=CN1)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=C(C(=CN=C(Cc2c[nH]c3c2cccn3)C(=O)O)C(=CN1)COP(=O)(O)O)O |
