PRD_000935
Summary
| Name: | N-[(benzyloxy)carbonyl]-6-diazonio-5-oxo-L-norleucyl-L-valyl-L-prolyl-L-leucine |
| Formula: | C30 H43 N6 O8 |
| Fomular weight: | 615.698 |
| Component type: | peptide-like |
| Polymer sequences: | PHQ, 02Y, VAL, PRO, LEU |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000215 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(benzyloxy)carbonyl]-6-diazonio-5-oxo-L-norleucyl-L-valyl-L-prolyl-L-leucine |
| OpenEye OEToolkits | 1.7.6 | (5S)-6-[[(2S)-3-methyl-1-[(2S)-2-[[(2S)-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-2,6-bis(oxidanylidene)-5-(phenylmethoxycarbonylamino)hexane-1-diazonium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)O)CC(C)C)C2N(C(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CCC(=O)C[N+]#N)C(C)C)CCC2 |
| InChI | InChI | 1.03 | InChI=1S/C30H42N6O8/c1-18(2)15-23(29(41)42)33-27(39)24-11-8-14-36(24)28(40)25(19(3)4)35-26(38)22(13-12-21(37)16-32-31)34-30(43)44-17-20-9-6-5-7-10-20/h5-7,9-10,18-19,22-25H,8,11-17H2,1-4H3,(H3-,33,34,35,38,39,41,42,43)/p+1/t22-,23-,24+,25?/m0/s1 |
| InChIKey | InChI | 1.03 | GKZQWVPVFINJCA-YTGPUZKVSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(=O)C[N+]#N)NC(=O)OCc2ccccc2)C(C)C)C(O)=O |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(=O)[CH]1CCCN1C(=O)[CH](NC(=O)[CH](CCC(=O)C[N+]#N)NC(=O)OCc2ccccc2)C(C)C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)C[N+]#N)NC(=O)OCc2ccccc2 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)O)NC(=O)C1CCCN1C(=O)C(C(C)C)NC(=O)C(CCC(=O)C[N+]#N)NC(=O)OCc2ccccc2 |
