PRD_001041
Summary
| Name: | TMC-95A mimic ligand yCP:4e |
| Formula: | C61 H83 N9 O10 |
| Fomular weight: | 1102.366 |
| Component type: | peptide-like |
| Polymer sequences: | ACA, 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-[(6-aminohexanoyl)amino]hexanoyl}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-[[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]amino]hexyl]hexanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCCCCCC(=O)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/C61H83N9O10/c1-44(57(75)69-52(58(76)66-42-46-22-8-2-9-23-46)41-61(79)49-26-16-17-27-50(49)70-60(61)78)67-59(77)51(40-45-32-34-48(35-33-45)80-43-47-24-10-3-11-25-47)68-56(74)31-15-7-21-39-65-55(73)30-14-6-20-38-64-54(72)29-13-5-19-37-63-53(71)28-12-4-18-36-62/h2-3,8-11,16-17,22-27,32-35,44,51-52,79H,4-7,12-15,18-21,28-31,36-43,62H2,1H3,(H,63,71)(H,64,72)(H,65,73)(H,66,76)(H,67,77)(H,68,74)(H,69,75)(H,70,78)/t44-,51-,52-,61+/m0/s1 |
| InChIKey | InChI | 1.03 | RPFCHQZJHSNSPO-CBLZAQHOSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=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)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)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)CCCCCNC(=O)CCCCCN |
