PRD_000915
Summary
| Name: | benzyl [(2S)-1-({(2R)-1-[(1S,2S)-2-{[(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]amino}cyclopropyl]-4-phenylbutan-2-yl}amino)-1-oxopropan-2-yl]carbamate |
| Formula: | C32 H43 N3 O6 |
| Formal charge: | 0 |
| Fomular weight: | 565.7 |
| Component type: | NON-POLYMER |
| Polymer sequences: | PHQ, ALA, 1K7, 1K6 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Program | Version | Name |
| ACDLabs | 12.01 | benzyl [(2S)-1-({(2R)-1-[(1S,2S)-2-{[(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]amino}cyclopropyl]-4-phenylbutan-2-yl}amino)-1-oxopropan-2-yl]carbamate |
| OpenEye OEToolkits | 1.7.6 | (phenylmethyl) N-[(2S)-1-[[(2R)-1-[(1S,2S)-2-[[(2R,3S,4S)-3-methanoyl-4-methyl-2-oxidanyl-hexanoyl]amino]cyclopropyl]-4-phenyl-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC3CC3CC(NC(=O)C(NC(=O)OCc1ccccc1)C)CCc2ccccc2)C(O)C(C=O)C(C)CC |
| InChI | InChI | 1.03 | InChI=1S/C32H43N3O6/c1-4-21(2)27(19-36)29(37)31(39)35-28-18-25(28)17-26(16-15-23-11-7-5-8-12-23)34-30(38)22(3)33-32(40)41-20-24-13-9-6-10-14-24/h5-14,19,21-22,25-29,37H,4,15-18,20H2,1-3H3,(H,33,40)(H,34,38)(H,35,39)/t21-,22-,25+,26+,27-,28-,29+/m0/s1 |
| InChIKey | InChI | 1.03 | BJVKWRUSMPCCJX-WILFWELSSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@H](C=O)[C@@H](O)C(=O)N[C@H]1C[C@H]1C[C@@H](CCc2ccccc2)NC(=O)[C@H](C)NC(=O)OCc3ccccc3 |
| SMILES | CACTVS | 3.370 | CC[CH](C)[CH](C=O)[CH](O)C(=O)N[CH]1C[CH]1C[CH](CCc2ccccc2)NC(=O)[CH](C)NC(=O)OCc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)[C@H](C=O)[C@H](C(=O)N[C@H]1C[C@H]1C[C@@H](CCc2ccccc2)NC(=O)[C@H](C)NC(=O)OCc3ccccc3)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C(C=O)C(C(=O)NC1CC1CC(CCc2ccccc2)NC(=O)C(C)NC(=O)OCc3ccccc3)O |
