PRD_000340
Summary
| Name: | N-[(1R)-1-{[(1S,2S)-1-benzyl-3-{(2R,4S)-2-(tert-butylcarbamoyl)-4-[(pyridin-3-ylmethyl)sulfanyl]piperidin-1-yl}-2-hydroxypropyl]carbamoyl}-2-methylpropyl]quinoline-2-carboxamide |
| Formula: | C41 H52 N6 O4 S |
| Formal charge: | 0 |
| Fomular weight: | 724.954 |
| Component type: | peptide-like |
| Polymer sequences: | QNC, VAL, P0Y, NTB |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_000212 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S)-1-{[(2S,3R)-4-{(2S,4R)-2-(tert-butylcarbamoyl)-4-[(pyridin-3-ylmethyl)sulfanyl]piperidin-1-yl}-3-hydroxy-1-phenylbutan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide |
| OpenEye OEToolkits | 1.7.0 | N-[(2S)-1-[[(2S,3R)-4-[(1S,2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethylsulfanyl)piperidin-1-yl]-3-hydroxy-1-phenyl-butan-2-yl]amino]-3-methyl-1-oxo-butan-2-yl]quinoline-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(c1nc2c(cc1)cccc2)NC(C(=O)NC(C(O)CN4C(C(=O)NC(C)(C)C)CC(SCc3cccnc3)CC4)Cc5ccccc5)C(C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN4CC[C@H](C[C@H]4C(=O)NC(C)(C)C)SCc5cccnc5 |
| SMILES | CACTVS | 3.370 | CC(C)[CH](NC(=O)c1ccc2ccccc2n1)C(=O)N[CH](Cc3ccccc3)[CH](O)CN4CC[CH](C[CH]4C(=O)NC(C)(C)C)SCc5cccnc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](C[N@@]2CC[C@H](C[C@H]2C(=O)NC(C)(C)C)SCc3cccnc3)O)NC(=O)c4ccc5ccccc5n4 |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)C(C(=O)NC(Cc1ccccc1)C(CN2CCC(CC2C(=O)NC(C)(C)C)SCc3cccnc3)O)NC(=O)c4ccc5ccccc5n4 |
| InChI | InChI | 1.03 | InChI=1S/C41H52N6O4S/c1-27(2)37(45-38(49)33-18-17-30-15-9-10-16-32(30)43-33)40(51)44-34(22-28-12-7-6-8-13-28)36(48)25-47-21-19-31(52-26-29-14-11-20-42-24-29)23-35(47)39(50)46-41(3,4)5/h6-18,20,24,27,31,34-37,48H,19,21-23,25-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/t31-,34+,35+,36-,37+/m1/s1 |
| InChIKey | InChI | 1.03 | IMPWGYVYFQPDFN-SZNOJMITSA-N |
