PRD_001260
Summary
| Name: | PAMK PEPTIDE Inhibitor |
| Formula: | C48 H80 N12 O15 |
| Fomular weight: | 1065.22 |
| Component type: | peptide-like |
| Polymer sequences: | ASP, LYS, SER, ILE, GLU, VAL, GLY, ARG, 6L3 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | alpha-aspartyl-6-azaniumylnorleucylserylisoleucyl-L-alpha-glutamyl-L-valyl-N-{(3R)-6-{[amino(iminio)methyl]amino}-1-[2-(methoxycarbonyl)-3,5-dimethylphenyl]-2-oxohexan-3-yl}glycinamide |
| OpenEye OEToolkits | 1.7.6 | [[[(4S)-4-[2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-azaniumyl-2-[[(2S)-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]amino]hexanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-methyl-butanoyl]amino]ethanoylamino]-6-(2-methoxycarbonyl-3,5-dimethyl-phenyl)-5-oxidanylidene-hexyl]amino]-azanyl-methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)Cc1c(c(cc(c1)C)C)C(=O)OC)CCCN/C(N)=[NH2+])C(C)C)CCC(=O)O)C(CC)C)CO)CCCC[NH3+])CC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C48H78N12O15/c1-8-26(5)40(60-44(71)33(23-61)58-42(69)31(12-9-10-16-49)56-41(68)29(50)21-37(66)67)46(73)57-32(14-15-36(64)65)43(70)59-39(24(2)3)45(72)54-22-35(63)55-30(13-11-17-53-48(51)52)34(62)20-28-19-25(4)18-27(6)38(28)47(74)75-7/h18-19,24,26,29-33,39-40,61H,8-17,20-23,49-50H2,1-7H3,(H,54,72)(H,55,63)(H,56,68)(H,57,73)(H,58,69)(H,59,70)(H,60,71)(H,64,65)(H,66,67)(H4,51,52,53)/p+2 |
| InChIKey | InChI | 1.03 | BXYLZRLOFHNFED-UHFFFAOYSA-P |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(C)C(NC(=O)C(CO)NC(=O)C(CCCC[NH3+])NC(=O)C(N)CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)Cc1cc(C)cc(C)c1C(=O)OC |
| SMILES | CACTVS | 3.385 | CCC(C)C(NC(=O)C(CO)NC(=O)C(CCCC[NH3+])NC(=O)C(N)CC(O)=O)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](C(C)C)C(=O)NCC(=O)N[CH](CCCNC(N)=[NH2+])C(=O)Cc1cc(C)cc(C)c1C(=O)OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)Cc1cc(cc(c1C(=O)OC)C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CCCNC(=[NH2+])N)C(=O)Cc1cc(cc(c1C(=O)OC)C)C)NC(=O)C(CO)NC(=O)C(CCCC[NH3+])NC(=O)C(CC(=O)O)N |
