QOR
Summary
Name: | (1R,2R)-4-hydroxy-1-({5-[(oxan-4-yl)amino]pyrazine-2-carbonyl}amino)-2,3-dihydro-1H-indene-2-carboxylic acid |
Formula: | C20 H22 N4 O5 |
Formal charge: | 0 |
Formula weight: | 398.412 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (1R,2R)-4-hydroxy-1-({5-[(oxan-4-yl)amino]pyrazine-2-carbonyl}amino)-2,3-dihydro-1H-indene-2-carboxylic acid |
OpenEye OEToolkits | 2.0.7 | (1~{R},2~{R})-1-[[5-(oxan-4-ylamino)pyrazin-2-yl]carbonylamino]-4-oxidanyl-2,3-dihydro-1~{H}-indene-2-carboxylic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1ncc(nc1)NC1CCOCC1 |
InChI | InChI | 1.03 | InChI=1S/C20H22N4O5/c25-16-3-1-2-12-13(16)8-14(20(27)28)18(12)24-19(26)15-9-22-17(10-21-15)23-11-4-6-29-7-5-11/h1-3,9-11,14,18,25H,4-8H2,(H,22,23)(H,24,26)(H,27,28)/t14-,18+/m1/s1 |
InChIKey | InChI | 1.03 | QXKJWZYTSHGWOC-KDOFPFPSSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3cnc(NC4CCOCC4)cn3 |
SMILES | CACTVS | 3.385 | OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3cnc(NC4CCOCC4)cn3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(c(c1)O)C[C@H]([C@H]2NC(=O)c3cnc(cn3)NC4CCOCC4)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(c(c1)O)CC(C2NC(=O)c3cnc(cn3)NC4CCOCC4)C(=O)O |