PRD_001049
Summary
| Name: | TMC-95A mimic ligand yCP:4a chain Q |
| Formula: | C55 H72 N8 O9 |
| Fomular weight: | 989.208 |
| Component type: | peptide-like |
| Polymer sequences: | ACA, ACA, ACA, TY5, ALA, RE0, ABN |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000340 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[6-({6-[(6-aminohexanoyl)amino]hexanoyl}amino)hexanoyl]-O-benzyl-L-tyrosyl-L-alanyl-N-benzyl-3-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-alaninamide |
| OpenEye OEToolkits | 1.7.6 | 6-azanyl-N-[6-oxidanylidene-6-[[6-oxidanylidene-6-[[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-[(3R)-3-oxidanyl-2-oxidanylidene-1H-indol-3-yl]-1-[(phenylmethyl)amino]propan-2-yl]amino]propan-2-yl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]hexyl]amino]hexyl]hexanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCCCCCC(=O)NCCCCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCc1ccccc1)CC3(O)c2ccccc2NC3=O)C)Cc5ccc(OCc4ccccc4)cc5)CCCCCN |
| InChI | InChI | 1.03 | InChI=1S/C55H72N8O9/c1-39(51(67)62-47(52(68)59-37-41-19-7-2-8-20-41)36-55(71)44-23-14-15-24-45(44)63-54(55)70)60-53(69)46(35-40-28-30-43(31-29-40)72-38-42-21-9-3-10-22-42)61-50(66)27-13-6-18-34-58-49(65)26-12-5-17-33-57-48(64)25-11-4-16-32-56/h2-3,7-10,14-15,19-24,28-31,39,46-47,71H,4-6,11-13,16-18,25-27,32-38,56H2,1H3,(H,57,64)(H,58,65)(H,59,68)(H,60,69)(H,61,66)(H,62,67)(H,63,70)/t39-,46-,47-,55+/m0/s1 |
| InChIKey | InChI | 1.03 | PCCGIJVSTOFKMU-ULSXXBPQSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCN)C(=O)N[C@@H](C[C@]3(O)C(=O)Nc4ccccc34)C(=O)NCc5ccccc5 |
| SMILES | CACTVS | 3.370 | C[CH](NC(=O)[CH](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCN)C(=O)N[CH](C[C]3(O)C(=O)Nc4ccccc34)C(=O)NCc5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)N[C@@H](C[C@]1(c2ccccc2NC1=O)O)C(=O)NCc3ccccc3)NC(=O)[C@H](Cc4ccc(cc4)OCc5ccccc5)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCN |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(=O)NC(CC1(c2ccccc2NC1=O)O)C(=O)NCc3ccccc3)NC(=O)C(Cc4ccc(cc4)OCc5ccccc5)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCN |
