QRU
Summary
Name: | (1R,2R)-1-[4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid |
Formula: | C21 H21 N3 O5 |
Formal charge: | 0 |
Formula weight: | 395.409 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (1R,2R)-1-[4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid |
OpenEye OEToolkits | 2.0.7 | (1~{R},2~{R})-1-[[4-(cyclopropylcarbamoylamino)phenyl]carbonylamino]-4-oxidanyl-2,3-dihydro-1~{H}-indene-2-carboxylic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(NC1CC1)Nc1ccc(cc1)C(=O)NC1c2cccc(O)c2CC1C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C21H21N3O5/c25-17-3-1-2-14-15(17)10-16(20(27)28)18(14)24-19(26)11-4-6-12(7-5-11)22-21(29)23-13-8-9-13/h1-7,13,16,18,25H,8-10H2,(H,24,26)(H,27,28)(H2,22,23,29)/t16-,18+/m1/s1 |
InChIKey | InChI | 1.03 | HULQKGAWTDMSSA-AEFFLSMTSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3 |
SMILES | CACTVS | 3.385 | OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(c(c1)O)C[C@H]([C@H]2NC(=O)c3ccc(cc3)NC(=O)NC4CC4)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(cc3)NC(=O)NC4CC4)C(=O)O |