PRD_002523
Summary
| Name: | MCR-ALO-MAA-ALA-MAA-NLE-7T2-SER-7T2-ALA-NH2 inhibitor |
| Formula: | C49 H70 Cl2 N10 O12 S |
| Fomular weight: | 1094.111 |
| Component type: | peptide-like |
| Polymer sequences: | MCR, ALO, MAA, ALA, MAA, NLE, 7T2, SER, 7T2, ALA, NH2 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,6R,9S,12S,15S,18R,21R,24R,27S)-15-butyl-6,12-bis[(4-chlorophenyl)methyl]-27-[(1R)-1-hydroxyethyl]-9-(hydroxymethyl)-7,13,18,19,21,24,25-heptamethyl-5,8,11,14,17,20,23,26,29-nonaoxo-1-thia-4,7,10,13,16,19,22,25,28-nonaazacyclotriacontane-3-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (3~{R},6~{S},9~{S},12~{S},15~{S},18~{S},21~{S},24~{S},27~{S})-15-butyl-6,12-bis[(4-chlorophenyl)methyl]-9-(hydroxymethyl)-7,13,18,19,21,24,25-heptamethyl-27-[(1~{S})-1-oxidanylethyl]-5,8,11,14,17,20,23,26,29-nonakis(oxidanylidene)-1-thia-4,7,10,13,16,19,22,25,28-nonazacyclotriacontane-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(O)C1NC(=O)CSCC(NC(=O)C(Cc2ccc(Cl)cc2)N(C)C(=O)C(CO)NC(=O)C(Cc2ccc(Cl)cc2)N(C)C(=O)C(CCCC)NC(=O)C(C)N(C)C(=O)C(C)NC(=O)C(C)N(C)C1=O)C(N)=O |
| InChI | InChI | 1.06 | InChI=1S/C49H70Cl2N10O12S/c1-10-11-12-34-47(71)60(8)37(21-30-13-17-32(50)18-14-30)44(68)55-35(23-62)48(72)61(9)38(22-31-15-19-33(51)20-16-31)45(69)56-36(41(52)65)24-74-25-39(64)57-40(29(5)63)49(73)59(7)27(3)42(66)53-26(2)46(70)58(6)28(4)43(67)54-34/h13-20,26-29,34-38,40,62-63H,10-12,21-25H2,1-9H3,(H2,52,65)(H,53,66)(H,54,67)(H,55,68)(H,56,69)(H,57,64)/t26-,27-,28-,29-,34-,35-,36-,37-,38-,40-/m0/s1 |
| InChIKey | InChI | 1.06 | ZZHMRVWJCLNIGM-ZMWICBMZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCC[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](NC(=O)CSC[C@H](NC(=O)[C@H](Cc2ccc(Cl)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc3ccc(Cl)cc3)N(C)C1=O)C(N)=O)[C@H](C)O |
| SMILES | CACTVS | 3.385 | CCCC[CH]1NC(=O)[CH](C)N(C)C(=O)[CH](C)NC(=O)[CH](C)N(C)C(=O)[CH](NC(=O)CSC[CH](NC(=O)[CH](Cc2ccc(Cl)cc2)N(C)C(=O)[CH](CO)NC(=O)[CH](Cc3ccc(Cl)cc3)N(C)C1=O)C(N)=O)[CH](C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCC[C@H]1C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@@H](CSCC(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1)C)C)C)C)C)[C@H](C)O)C(=O)N)Cc2ccc(cc2)Cl)C)CO)Cc3ccc(cc3)Cl)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCC1C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(CSCC(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N1)C)C)C)C)C)C(C)O)C(=O)N)Cc2ccc(cc2)Cl)C)CO)Cc3ccc(cc3)Cl)C |
