A1IAT
Summary
| Name: | (2~{S})-2-[[3-[[6-[3-(aminomethyl)phenyl]quinolin-8-yl]sulfonylamino]thiophen-2-yl]carbonylamino]-5-carbamimidamido-pentanoic acid |
| Formula: | C27 H29 N7 O5 S2 |
| Formal charge: | 0 |
| Formula weight: | 595.693 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[3-[[6-[3-(aminomethyl)phenyl]quinolin-8-yl]sulfonylamino]thiophen-2-yl]carbonylamino]-5-carbamimidamido-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H29N7O5S2/c28-15-16-4-1-5-17(12-16)19-13-18-6-2-9-31-23(18)22(14-19)41(38,39)34-20-8-11-40-24(20)25(35)33-21(26(36)37)7-3-10-32-27(29)30/h1-2,4-6,8-9,11-14,21,34H,3,7,10,15,28H2,(H,33,35)(H,36,37)(H4,29,30,32)/t21-/m0/s1 |
| InChIKey | InChI | 1.06 | FXBLSUJMVWPWDW-NRFANRHFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCc1cccc(c1)c2cc3cccnc3c(c2)[S](=O)(=O)Nc4ccsc4C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |
| SMILES | CACTVS | 3.385 | NCc1cccc(c1)c2cc3cccnc3c(c2)[S](=O)(=O)Nc4ccsc4C(=O)N[CH](CCCNC(N)=N)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(/N)\NCCC[C@@H](C(=O)O)NC(=O)c1c(ccs1)NS(=O)(=O)c2cc(cc3c2nccc3)c4cccc(c4)CN |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)c2cc3cccnc3c(c2)S(=O)(=O)Nc4ccsc4C(=O)NC(CCCNC(=N)N)C(=O)O)CN |
