IWQ
Summary
| Name: | (2S)-2-[[(2S)-2-[2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid |
| Formula: | C32 H35 N9 O8 |
| Formal charge: | 0 |
| Formula weight: | 673.676 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[(2~{S})-2-[2-[(2-azanyl-4-oxidanylidene-3~{H}-pteridin-7-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C32H35N9O8/c33-31-40-26-25(29(45)41-31)35-16-23(38-26)27(43)36-17-24(42)37-22(15-19-9-3-1-4-10-19)28(44)39-21(30(46)47)13-7-8-14-34-32(48)49-18-20-11-5-2-6-12-20/h1-6,9-12,16,21-22H,7-8,13-15,17-18H2,(H,34,48)(H,36,43)(H,37,42)(H,39,44)(H,46,47)(H3,33,38,40,41,45)/t21-,22-/m0/s1 |
| InChIKey | InChI | 1.06 | FVYSJCKPWXGJBU-VXKWHMMOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2nc(cnc2C(=O)N1)C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCCNC(=O)OCc4ccccc4)C(O)=O |
| SMILES | CACTVS | 3.385 | NC1=Nc2nc(cnc2C(=O)N1)C(=O)NCC(=O)N[CH](Cc3ccccc3)C(=O)N[CH](CCCCNC(=O)OCc4ccccc4)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C[C@@H](C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)O)NC(=O)CNC(=O)c3cnc4c(n3)N=C(NC4=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CC(C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)O)NC(=O)CNC(=O)c3cnc4c(n3)N=C(NC4=O)N |
