PRD_000432
Summary
Name: | N-(morpholin-4-ylcarbonyl)-L-phenylalanyl-N-[(1R,2S)-1-(cyclohexylmethyl)-2-hydroxy-3-(1-methylethoxy)-3-oxopropyl]-S-methyl-L-cysteinamide |
Synonyms: | CP-80,794 |
Formula: | C31 H48 N4 O7 S |
Formal charge: | 0 |
Fomular weight: | 620.8 |
Component type: | peptide-like |
Polymer sequences: | MOR, PHE, SMC, NOR |
Non-polymer components: | |
BIRD class: | Inhibitor |
Represented as: | single molecule |
Families: | FAM_000288 |
Program | Version | Name |
ACDLabs | 10.04 | N-(morpholin-4-ylcarbonyl)-L-phenylalanyl-N-[(1S,2R)-1-(cyclohexylmethyl)-2-hydroxy-3-(1-methylethoxy)-3-oxopropyl]-S-methyl-L-cysteinamide |
OpenEye OEToolkits | 1.5.0 | propan-2-yl (2R,3S)-4-cyclohexyl-2-hydroxy-3-[[(2R)-3-methylsulfanyl-2-[[(2S)-2-(morpholin-4-ylcarbonylamino)-3-phenyl-propanoyl]amino]propanoyl]amino]butanoate |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(NC(C(=O)NC(C(=O)NC(C(O)C(=O)OC(C)C)CC1CCCCC1)CSC)Cc2ccccc2)N3CCOCC3 |
SMILES_CANONICAL | CACTVS | 3.341 | CSC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N2CCOCC2)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)C(=O)OC(C)C |
SMILES | CACTVS | 3.341 | CSC[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)N2CCOCC2)C(=O)N[CH](CC3CCCCC3)[CH](O)C(=O)OC(C)C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)OC(=O)[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CSC)NC(=O)[C@H](Cc2ccccc2)NC(=O)N3CCOCC3)O |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)OC(=O)C(C(CC1CCCCC1)NC(=O)C(CSC)NC(=O)C(Cc2ccccc2)NC(=O)N3CCOCC3)O |
InChI | InChI | 1.03 | InChI=1S/C31H48N4O7S/c1-21(2)42-30(39)27(36)24(18-22-10-6-4-7-11-22)32-29(38)26(20-43-3)33-28(37)25(19-23-12-8-5-9-13-23)34-31(40)35-14-16-41-17-15-35/h5,8-9,12-13,21-22,24-27,36H,4,6-7,10-11,14-20H2,1-3H3,(H,32,38)(H,33,37)(H,34,40)/t24-,25-,26-,27+/m0/s1 |
InChIKey | InChI | 1.03 | UZQBKCWYZBHBOW-YIPNQBBMSA-N |