PRD_000457
Summary
| Name: | INHIBITOR CH2-QLTSNV-Z (SUBSTRATE-ANALOG) |
| Formula: | C36 H55 Cl N8 O12 |
| Fomular weight: | 827.321 |
| Component type: | peptide-like |
| Polymer sequences: | PHQ, VAL, ASN, SER, THR, LEU, GLN, 0QE |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000330 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(benzyloxy)carbonyl]-L-valyl-L-asparaginyl-L-seryl-L-threonyl-N-[(3R)-6-amino-1-chloro-2,6-dioxohexan-3-yl]-L-leucinamide |
| OpenEye OEToolkits | 1.7.6 | (phenylmethyl) N-[(2S)-1-[[(2S)-4-azanyl-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(3S)-6-azanyl-1-chloranyl-2,6-bis(oxidanylidene)hexan-3-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | ClCC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)CC(=O)N)CO)C(O)C)CC(C)C)CCC(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C36H55ClN8O12/c1-18(2)13-23(31(51)40-22(26(48)15-37)11-12-27(38)49)41-35(55)30(20(5)47)44-33(53)25(16-46)43-32(52)24(14-28(39)50)42-34(54)29(19(3)4)45-36(56)57-17-21-9-7-6-8-10-21/h6-10,18-20,22-25,29-30,46-47H,11-17H2,1-5H3,(H2,38,49)(H2,39,50)(H,40,51)(H,41,55)(H,42,54)(H,43,52)(H,44,53)(H,45,56) |
| InChIKey | InChI | 1.03 | YCMUZXDEQGTSQK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)CCl |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(=O)[CH](NC(=O)[CH](CO)NC(=O)[CH](CC(N)=O)NC(=O)[CH](NC(=O)OCc1ccccc1)C(C)C)[CH](C)O)C(=O)N[CH](CCC(N)=O)C(=O)CCl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)CCl)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NC(CCC(=O)N)C(=O)CCl)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)OCc1ccccc1 |
