PRD_001014
Summary
| Name: | APO-monomer |
| Formula: | C115 H198 N39 O24 |
| Fomular weight: | 2511.05 |
| Component type: | peptide-like |
| Polymer sequences: | ALC, ARG, PRO, ASP, LYS, PRO, ARG, PRO, TYR, LEU, PRO, ARG, PRO, ARG, PRO, PRO, ARG, PRO, VAL, ARG |
| Non-polymer components: | |
| BIRD class: | Antimicrobial |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | [[[(4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-6-azaniumyl-1-[(2S)-2-[[(2S)-5-[[azaniumylidene(azanyl)methyl]amino]-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-[[azaniumylidene(azanyl)methyl]amino]-1-[(2S)-2-[[(2S)-5-[[azaniumylidene(azanyl)methyl]amino]-1-[(2S)-2-[(2S)-2-[[(2S)-5-[[azaniumylidene(azanyl)methyl]amino]-1-[(2S)-2-[[(2S)-1-[[(2S)-5-[[azaniumylidene(azanyl)methyl]amino]-1-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]carbonylpyrrolidin-1-yl]-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-hexan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-2-azanyl-3-cyclohexyl-propanoyl]amino]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C115H191N39O24/c1-64(2)60-79(145-91(159)77(62-67-41-43-68(155)44-42-67)143-97(165)83-36-18-55-150(83)104(172)73(29-12-48-132-112(122)123)138-93(161)80-33-16-52-147(80)101(169)70(26-8-9-45-116)137-92(160)78(63-88(156)157)144-98(166)84-37-19-54-149(84)102(170)71(27-10-46-130-110(118)119)136-90(158)69(117)61-66-24-6-5-7-25-66)107(175)152-57-20-35-82(152)95(163)139-72(28-11-47-131-111(120)121)103(171)148-53-17-34-81(148)94(162)141-75(31-14-50-134-114(126)127)106(174)154-59-23-40-87(154)108(176)153-58-22-38-85(153)96(164)140-74(30-13-49-133-113(124)125)105(173)151-56-21-39-86(151)99(167)146-89(65(3)4)100(168)142-76(109(177)178)32-15-51-135-115(128)129/h41-44,64-66,69-87,89,155H,5-40,45-63,116-117H2,1-4H3,(H,136,158)(H,137,160)(H,138,161)(H,139,163)(H,140,164)(H,141,162)(H,142,168)(H,143,165)(H,144,166)(H,145,159)(H,146,167)(H,156,157)(H,177,178)(H4,118,119,130)(H4,120,121,131)(H4,122,123,132)(H4,124,125,133)(H4,126,127,134)(H4,128,129,135)/p+7 |
| InChIKey | InChI | 1.03 | ULQWNCUNDZGEEX-UHFFFAOYSA-U |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)C3CCCN3C(=O)C(CCCC[NH3+])NC(=O)C(CC(O)=O)NC(=O)C4CCCN4C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(N)CC5CCCCC5)C(=O)N6CCC[C@H]6C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N7CCC[C@H]7C(=O)NC(CCCNC(N)=[NH2+])C(=O)N8CCCC8C(=O)N9CCCC9C(=O)NC(CCCNC(N)=[NH2+])C(=O)N%10CCCC%10C(=O)NC(C(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(O)=O |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(=O)[CH](Cc1ccc(O)cc1)NC(=O)[CH]2CCCN2C(=O)[CH](CCCNC(N)=[NH2+])NC(=O)C3CCCN3C(=O)C(CCCC[NH3+])NC(=O)C(CC(O)=O)NC(=O)C4CCCN4C(=O)C(CCCNC(N)=[NH2+])NC(=O)C(N)CC5CCCCC5)C(=O)N6CCC[CH]6C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N7CCC[CH]7C(=O)NC(CCCNC(N)=[NH2+])C(=O)N8CCCC8C(=O)N9CCCC9C(=O)NC(CCCNC(N)=[NH2+])C(=O)N%10CCCC%10C(=O)NC(C(C)C)C(=O)NC(CCCNC(N)=[NH2+])C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N5CCC[C@H]5C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)O)NC(=O)[C@H](Cc6ccc(cc6)O)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@@H]8CCCN8C(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]9CCCN9C(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CC1CCCCC1)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)N1CCCC1C(=O)NC(CCCNC(=[NH2+])N)C(=O)N2CCCC2C(=O)NC(CCCNC(=[NH2+])N)C(=O)N3CCCC3C(=O)N4CCCC4C(=O)NC(CCCNC(=[NH2+])N)C(=O)N5CCCC5C(=O)NC(C(C)C)C(=O)NC(CCCNC(=[NH2+])N)C(=O)O)NC(=O)C(Cc6ccc(cc6)O)NC(=O)C7CCCN7C(=O)C(CCCNC(=[NH2+])N)NC(=O)C8CCCN8C(=O)C(CCCC[NH3+])NC(=O)C(CC(=O)O)NC(=O)C9CCCN9C(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CC1CCCCC1)N |
