ST7
Summary
Name: | N,N-dibenzyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-N~2~-{[5-({[(E)-(quinolin-4-ylmethylidene)amino]oxy}methyl)-1H-1,2,3-triazol-1-yl]acetyl}-L-ornithinamide |
Formula: | C37 H41 N11 O4 |
Formal charge: | 0 |
Formula weight: | 703.793 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | N,N-dibenzyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-N~2~-{[5-({[(E)-(quinolin-4-ylmethylidene)amino]oxy}methyl)-1H-1,2,3-triazol-1-yl]acetyl}-L-ornithinamide |
OpenEye OEToolkits | 1.7.6 | (2S)-5-[[N-(methylcarbamoyl)carbamimidoyl]amino]-N,N-bis(phenylmethyl)-2-[2-[5-[[(E)-quinolin-4-ylmethylideneamino]oxymethyl]-1,2,3-triazol-1-yl]ethanoylamino]pentanamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)N(Cc1ccccc1)Cc2ccccc2)CCCNC(=[N@H])NC(=O)NC)Cn3nncc3CO\N=C\c4c5ccccc5ncc4 |
InChI | InChI | 1.03 | InChI=1S/C37H41N11O4/c1-39-37(51)45-36(38)41-19-10-17-33(35(50)47(23-27-11-4-2-5-12-27)24-28-13-6-3-7-14-28)44-34(49)25-48-30(22-42-46-48)26-52-43-21-29-18-20-40-32-16-9-8-15-31(29)32/h2-9,11-16,18,20-22,33H,10,17,19,23-26H2,1H3,(H,44,49)(H4,38,39,41,45,51)/b43-21+/t33-/m0/s1 |
InChIKey | InChI | 1.03 | YASCYEPUKAYRJI-IPZIAFNWSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)NC(=N)NCCC[C@H](NC(=O)Cn1nncc1CO\N=C\c2ccnc3ccccc23)C(=O)N(Cc4ccccc4)Cc5ccccc5 |
SMILES | CACTVS | 3.385 | CNC(=O)NC(=N)NCCC[CH](NC(=O)Cn1nncc1CON=Cc2ccnc3ccccc23)C(=O)N(Cc4ccccc4)Cc5ccccc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [H]/N=C(/NCCC[C@@H](C(=O)N(Cc1ccccc1)Cc2ccccc2)NC(=O)Cn3c(cnn3)CO/N=C/c4ccnc5c4cccc5)\NC(=O)NC |
SMILES | OpenEye OEToolkits | 1.7.6 | CNC(=O)NC(=N)NCCCC(C(=O)N(Cc1ccccc1)Cc2ccccc2)NC(=O)Cn3c(cnn3)CON=Cc4ccnc5c4cccc5 |