PRD_002525
Summary
| Name: | PPI-YD5-NLE-7T2-SER-7T2-DPP-GLY-NH2 inhibitor |
| Formula: | C43 H59 Cl2 N9 O10 |
| Fomular weight: | 932.889 |
| Component type: | peptide-like |
| Polymer sequences: | PPI, YD5, NLE, 7T2, SER, 7T2, DPP, GLY, NH2 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | (3R,6R,9S,12S,15S,18R)-N-(2-amino-2-oxoethyl)-15-butyl-6,12-bis[(4-chlorophenyl)methyl]-9-(hydroxymethyl)-7,13,18-trimethyl-5,8,11,14,17,22-hexaoxo-19-propanoyl-1,4,7,10,13,16,19-heptaazacyclodocosane-3-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (3~{S},6~{S},9~{S},12~{S},15~{S},18~{S})-~{N}-(2-azanyl-2-oxidanylidene-ethyl)-15-butyl-6,12-bis[(4-chlorophenyl)methyl]-9-(hydroxymethyl)-7,13,18-trimethyl-5,8,11,14,17,22-hexakis(oxidanylidene)-19-propanoyl-1,4,7,10,13,16,19-heptazacyclodocosane-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NC(=O)CNC(=O)C1NC(=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(CCC(=O)NC1)C(=O)CC |
| InChI | InChI | 1.06 | InChI=1S/C43H59Cl2N9O10/c1-6-8-9-30-42(63)52(4)34(21-27-12-16-29(45)17-13-27)41(62)51-32(24-55)43(64)53(5)33(20-26-10-14-28(44)15-11-26)40(61)50-31(39(60)48-23-35(46)56)22-47-36(57)18-19-54(37(58)7-2)25(3)38(59)49-30/h10-17,25,30-34,55H,6-9,18-24H2,1-5H3,(H2,46,56)(H,47,57)(H,48,60)(H,49,59)(H,50,61)(H,51,62)/t25-,30-,31-,32-,33-,34-/m0/s1 |
| InChIKey | InChI | 1.06 | OFJWEFIWICGWFO-MJWOEUGTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCC[C@@H]1NC(=O)[C@H](C)N(CCC(=O)NC[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(=O)NCC(N)=O)C(=O)CC |
| SMILES | CACTVS | 3.385 | CCCC[CH]1NC(=O)[CH](C)N(CCC(=O)NC[CH](NC(=O)[CH](Cc2ccc(Cl)cc2)N(C)C(=O)[CH](CO)NC(=O)[CH](Cc3ccc(Cl)cc3)N(C)C1=O)C(=O)NCC(N)=O)C(=O)CC |
| 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](CNC(=O)CCN([C@H](C(=O)N1)C)C(=O)CC)C(=O)NCC(=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(CNC(=O)CCN(C(C(=O)N1)C)C(=O)CC)C(=O)NCC(=O)N)Cc2ccc(cc2)Cl)C)CO)Cc3ccc(cc3)Cl)C |
