PRD_000362
Summary
| Name: | INHIBITOR VAL-SER-GLN-ASN-LEU-PSI(CH(OH)-CH2)-VAL-ILE-VAL (U-85548E) |
| Formula: | C40 H73 N9 O12 |
| Fomular weight: | 872.061 |
| Component type: | peptide-like |
| Polymer sequences: | VAL, SER, GLN, ASN, LOV, ILE, VAL |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000234 |
| Program | Version | Name |
| ACDLabs | 12.01 | L-valyl-L-seryl-L-glutaminyl-N~1~-[(4S,5R,7R)-7-{[(2S,3S)-1-{[(1R)-1-carboxy-2-methylpropyl]amino}-3-methyl-1-oxopentan-2-yl]carbamoyl}-5-hydroxy-2,8-dimethylnonan-4-yl]-L-aspartamide |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[(2S,3S)-2-[[(2S,4S,5S)-5-[[(2S)-4-azanyl-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-7-methyl-4-oxidanyl-2-propan-2-yl-octanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(NC(=O)C(NC(=O)C(C(C)C)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)C(C)C)CO)CCC(=O)N)CC(=O)N)CC(C)C)C(C)CC)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C40H73N9O12/c1-11-22(10)33(39(59)48-32(21(8)9)40(60)61)49-34(54)23(19(4)5)15-28(51)25(14-18(2)3)45-36(56)26(16-30(42)53)46-35(55)24(12-13-29(41)52)44-37(57)27(17-50)47-38(58)31(43)20(6)7/h18-28,31-33,50-51H,11-17,43H2,1-10H3,(H2,41,52)(H2,42,53)(H,44,57)(H,45,56)(H,46,55)(H,47,58)(H,48,59)(H,49,54)(H,60,61)/t22-,23+,24-,25-,26+,27+,28+,31-,32+,33-/m0/s1 |
| InChIKey | InChI | 1.03 | BURQLNQHSQGPEJ-MWAYUVTLSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)C(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(O)=O |
| SMILES | CACTVS | 3.370 | CC[CH](C)[CH](NC(=O)[CH](C[CH](O)[CH](CC(C)C)NC(=O)[CH](CC(N)=O)NC(=O)[CH](CCC(N)=O)NC(=O)[CH](CO)NC(=O)[CH](N)C(C)C)C(C)C)C(=O)N[CH](C(C)C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@@H](C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)N)O)C(C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C(C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CC(C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(C(C)C)N)O)C(C)C |
