PRD_000253
Summary
| Name: | amino{[(4S)-4-{[(benzyloxy)carbonyl]amino}-5-{[(2S)-1-(benzyloxy)-4-chloro-3-oxobutan-2-yl]amino}-5-oxopentyl]amino}met haniminium |
| Synonyms: | benzyloxycarbonyl-Arg-Ser(O-Bzl) chloromethylketone |
| Formula: | C25 H33 Cl N5 O5 |
| Formal charge: | 1 |
| Fomular weight: | 519.013 |
| Component type: | peptide-like |
| Polymer sequences: | PHQ, ARG, SEM, 0QE |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_000126 |
| Program | Version | Name |
| ACDLabs | 12.01 | amino{[(4S)-4-{[(benzyloxy)carbonyl]amino}-5-{[(2S)-1-(benzyloxy)-4-chloro-3-oxobutan-2-yl]amino}-5-oxopentyl]amino}methaniminium |
| OpenEye OEToolkits | 1.7.0 | [azanyl-[[(4S)-5-[[(2S)-4-chloro-3-oxo-1-phenylmethoxy-butan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]amino]methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)CCl)COCc2ccccc2)CCCNC(=[NH2+])\\N |
| InChI | InChI | 1.03 | InChI=1S/C25H32ClN5O5/c26-14-22(32)21(17-35-15-18-8-3-1-4-9-18)30-23(33)20(12-7-13-29-24(27)28)31-25(34)36-16-19-10-5-2-6-11-19/h1-6,8-11,20-21H,7,12-17H2,(H,30,33)(H,31,34)(H4,27,28,29)/p+1/t20-,21-/m0/s1 |
| InChIKey | InChI | 1.03 | ZCPUCLRLZWEDRC-SFTDATJTSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=[NH2+])NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](COCc2ccccc2)C(=O)CCl |
| SMILES | CACTVS | 3.385 | NC(=[NH2+])NCCC[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](COCc2ccccc2)C(=O)CCl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.5 | c1ccc(cc1)COC[C@@H](C(=O)CCl)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)OCc2ccccc2 |
| SMILES | OpenEye OEToolkits | 1.7.5 | c1ccc(cc1)COCC(C(=O)CCl)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)OCc2ccccc2 |
