PRD_000992
Summary
Name: | HMB-Val-Ser-Phe(4-NH2CH2)-methyl vinyl sulfone, bound form |
Formula: | C28 H40 N4 O7 S |
Formal charge: | 0 |
Fomular weight: | 576.705 |
Component type: | peptide-like |
Polymer sequences: | PF0, VAL, SER, 1G3 |
Non-polymer components: | |
BIRD class: | Inhibitor |
Represented as: | single molecule |
Families: | FAM_000391 |
Program | Version | Name |
ACDLabs | 12.01 | N-(3-hydroxy-2-methylbenzoyl)-L-valyl-N-[(2S)-1-[4-(aminomethyl)phenyl]-4-(methylsulfonyl)butan-2-yl]-L-serinamide |
OpenEye OEToolkits | 1.7.6 | N-[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]-2-methyl-3-oxidanyl-benzamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=S(=O)(C)CCC(NC(=O)C(NC(=O)C(NC(=O)c1cccc(O)c1C)C(C)C)CO)Cc2ccc(cc2)CN |
InChI | InChI | 1.03 | InChI=1S/C28H40N4O7S/c1-17(2)25(32-26(35)22-6-5-7-24(34)18(22)3)28(37)31-23(16-33)27(36)30-21(12-13-40(4,38)39)14-19-8-10-20(15-29)11-9-19/h5-11,17,21,23,25,33-34H,12-16,29H2,1-4H3,(H,30,36)(H,31,37)(H,32,35)/t21-,23+,25+/m1/s1 |
InChIKey | InChI | 1.03 | OCEOTFNCOHQGQA-VTZPFEBOSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@H](NC(=O)c1cccc(O)c1C)C(=O)N[C@@H](CO)C(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(CN)cc2 |
SMILES | CACTVS | 3.370 | CC(C)[CH](NC(=O)c1cccc(O)c1C)C(=O)N[CH](CO)C(=O)N[CH](CC[S](C)(=O)=O)Cc2ccc(CN)cc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c(cccc1O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](CCS(=O)(=O)C)Cc2ccc(cc2)CN |
SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(cccc1O)C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NC(CCS(=O)(=O)C)Cc2ccc(cc2)CN |