343
Summary
| Name: | (2S)-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL){[(S)-[(1R)-1-({N-[(BENZYLOXY)CARBONYL]-L-TYROSYL}AMINO)-2-METHYLPROPYL](HYDROXY)PHOSPHORYL]OXY}ACETIC ACID |
| Formula: | C30 H36 N5 O9 P |
| Formal charge: | 0 |
| Formula weight: | 641.609 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-{[(S)-[(1R)-1-({N-[(benzyloxy)carbonyl]-L-tyrosyl}amino)-2-methylpropyl](hydroxy)phosphoryl]oxy}(3-carbamimidamidophenyl)ethanoic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-(3-carbamimidamidophenyl)-2-[hydroxy-[(1R)-1-[[(2S)-3-(4-hydroxyphenyl)-2-phenylmethoxycarbonylamino-propanoyl]amino]-2-methyl-propyl]phosphoryl]oxy-ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(OC(c1cccc(NC(=[N@H])N)c1)C(=O)O)C(NC(=O)C(NC(=O)OCc2ccccc2)Cc3ccc(O)cc3)C(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc2ccccc2)[P@@](O)(=O)O[C@H](C(O)=O)c3cccc(NC(N)=N)c3 |
| SMILES | CACTVS | 3.341 | CC(C)[CH](NC(=O)[CH](Cc1ccc(O)cc1)NC(=O)OCc2ccccc2)[P](O)(=O)O[CH](C(O)=O)c3cccc(NC(N)=N)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(/N)\Nc1cccc(c1)[C@@H](C(=O)O)O[P@](=O)([C@H](C(C)C)NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)OCc3ccccc3)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(N)Nc1cccc(c1)C(C(=O)O)OP(=O)(C(C(C)C)NC(=O)C(Cc2ccc(cc2)O)NC(=O)OCc3ccccc3)O |
| InChI | InChI | 1.03 | InChI=1S/C30H36N5O9P/c1-18(2)27(45(41,42)44-25(28(38)39)21-9-6-10-22(16-21)33-29(31)32)35-26(37)24(15-19-11-13-23(36)14-12-19)34-30(40)43-17-20-7-4-3-5-8-20/h3-14,16,18,24-25,27,36H,15,17H2,1-2H3,(H,34,40)(H,35,37)(H,38,39)(H,41,42)(H4,31,32,33)/t24-,25-,27+/m0/s1 |
| InChIKey | InChI | 1.03 | YRZNVYCMTZKRPJ-OHSXHVKISA-N |
