6PX
Summary
| Name: | methyl N-[4-amino-3-(L-arginylamino)benzene-1-carbonyl]-L-tyrosinate |
| Formula: | C23 H31 N7 O5 |
| Formal charge: | 0 |
| Formula weight: | 485.536 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl N-[4-amino-3-(L-arginylamino)benzene-1-carbonyl]-L-tyrosinate |
| OpenEye OEToolkits | 2.0.4 | methyl (2~{S})-2-[[4-azanyl-3-[[(2~{S})-2-azanyl-5-carbamimidamido-pentanoyl]amino]phenyl]carbonylamino]-3-(4-hydroxyphenyl)propanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(CCCNC(\N)=N)(C(Nc1c(N)ccc(c1)C(NC(C(=O)OC)Cc2ccc(cc2)O)=O)=O)N |
| InChI | InChI | 1.03 | InChI=1S/C23H31N7O5/c1-35-22(34)19(11-13-4-7-15(31)8-5-13)30-20(32)14-6-9-16(24)18(12-14)29-21(33)17(25)3-2-10-28-23(26)27/h4-9,12,17,19,31H,2-3,10-11,24-25H2,1H3,(H,29,33)(H,30,32)(H4,26,27,28)/t17-,19-/m0/s1 |
| InChIKey | InChI | 1.03 | JECKMXQKZJERLG-HKUYNNGSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c2ccc(N)c(NC(=O)[C@@H](N)CCCNC(N)=N)c2 |
| SMILES | CACTVS | 3.385 | COC(=O)[CH](Cc1ccc(O)cc1)NC(=O)c2ccc(N)c(NC(=O)[CH](N)CCCNC(N)=N)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | [H]/N=C(/N)\NCCC[C@@H](C(=O)Nc1cc(ccc1N)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)OC)N |
| SMILES | OpenEye OEToolkits | 2.0.4 | COC(=O)C(Cc1ccc(cc1)O)NC(=O)c2ccc(c(c2)NC(=O)C(CCCNC(=N)N)N)N |
