PRD_002489
Summary
| Name: | lipid II mimetic, LPATA: Thr-in conformation |
| Formula: | C53 H85 N14 O16 |
| Fomular weight: | 1174.326 |
| Component type: | peptide-like |
| Polymer sequences: | BE2, LEU, PRO, ALA, THR, ALA, ALA, ACE, ALA, ZGL, LYS, DAL, DAL |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-L-alanyl-D-alpha-glutaminyl-6-{[(2R)-2-{[N-(2-aminobenzoyl)-L-leucyl-L-prolyl-L-alanyl-L-threonyl-L-alanyl]amino}propanoyl]azaniumyl}-L-norleucyl-D-alanyl-D-alanine |
| OpenEye OEToolkits | 2.0.7 | [(5~{S})-5-[[(4~{R})-4-[[(2~{S})-2-acetamidopropanoyl]amino]-5-azanyl-5-oxidanylidene-pentanoyl]amino]-6-oxidanylidene-6-[[(2~{R})-1-oxidanylidene-1-[[(2~{R})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]propan-2-yl]amino]hexyl]-[(2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-2-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-[(2-aminophenyl)carbonylamino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]propanoyl]amino]-3-oxidanyl-butanoyl]amino]propanoyl]amino]propanoyl]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C)C(=O)NC(C(=O)NC(C)C(=O)NC(C)C(=O)[NH2+]CCCCC(NC(=O)CCC(NC(=O)C(C)NC(C)=O)C(N)=O)C(=O)NC(C)C(=O)NC(C)C(=O)O)C(C)O)C1CCCN1C(=O)C(CC(C)C)NC(=O)c1ccccc1N |
| InChI | InChI | 1.06 | InChI=1S/C53H84N14O16/c1-25(2)24-38(65-48(77)34-16-11-12-17-35(34)54)52(81)67-23-15-19-39(67)50(79)60-30(7)47(76)66-41(32(9)68)51(80)61-29(6)44(73)58-26(3)43(72)56-22-14-13-18-37(49(78)59-28(5)45(74)62-31(8)53(82)83)63-40(70)21-20-36(42(55)71)64-46(75)27(4)57-33(10)69/h11-12,16-17,25-32,36-39,41,68H,13-15,18-24,54H2,1-10H3,(H2,55,71)(H,56,72)(H,57,69)(H,58,73)(H,59,78)(H,60,79)(H,61,80)(H,62,74)(H,63,70)(H,64,75)(H,65,77)(H,66,76)(H,82,83)/p+1/t26-,27-,28+,29-,30-,31+,32+,36+,37-,38-,39-,41-/m0/s1 |
| InChIKey | InChI | 1.06 | MWNSMXOOHKKRDC-QYUXVVCRSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)c1ccccc1N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[NH2+]CCCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(C)=O)C(N)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)c1ccccc1N)C(=O)N2CCC[CH]2C(=O)N[CH](C)C(=O)N[CH]([CH](C)O)C(=O)N[CH](C)C(=O)N[CH](C)C(=O)[NH2+]CCCC[CH](NC(=O)CC[CH](NC(=O)[CH](C)NC(C)=O)C(N)=O)C(=O)N[CH](C)C(=O)N[CH](C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[NH2+]CCCC[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@H](C)NC(=O)C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)c2ccccc2N)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(C(C)O)C(=O)NC(C)C(=O)NC(C)C(=O)[NH2+]CCCCC(C(=O)NC(C)C(=O)NC(C)C(=O)O)NC(=O)CCC(C(=O)N)NC(=O)C(C)NC(=O)C)NC(=O)c2ccccc2N |
