PRD_002222
Summary
| Name: | N-(3-bromo-4-methoxybenzene-1-carbonyl)-beta-alanyl-3-(8-phenyloctyl)-L-histidyl-L-seryl-O-phosphono-L-threoninamide |
| Formula: | C38 H53 Br N7 O11 P |
| Fomular weight: | 894.745 |
| Component type: | peptide-like |
| Polymer sequences: | 707, 56A, SER, TPO, NH2 |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-(3-bromo-4-methoxybenzene-1-carbonyl)-beta-alanyl-3-(8-phenyloctyl)-L-histidyl-L-seryl-O-phosphono-L-threoninamide |
| OpenEye OEToolkits | 2.0.4 | [(2~{R},3~{S})-4-azanyl-3-[[(2~{S})-2-[[(2~{S})-2-[3-[(3-bromanyl-4-methoxy-phenyl)carbonylamino]propanoylamino]-3-[3-(8-phenyloctyl)imidazol-4-yl]propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanylidene-butan-2-yl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(NC(C(=O)NC(C(C)OP(=O)(O)O)C(=O)N)CO)=O)Cc2n(CCCCCCCCc1ccccc1)cnc2)CCNC(c3cc(c(OC)cc3)Br)=O |
| InChI | InChI | 1.06 | InChI=1S/C38H53BrN7O11P/c1-25(57-58(53,54)55)34(35(40)49)45-38(52)31(23-47)44-37(51)30(43-33(48)17-18-42-36(50)27-15-16-32(56-2)29(39)20-27)21-28-22-41-24-46(28)19-11-6-4-3-5-8-12-26-13-9-7-10-14-26/h7,9-10,13-16,20,22,24-25,30-31,34,47H,3-6,8,11-12,17-19,21,23H2,1-2H3,(H2,40,49)(H,42,50)(H,43,48)(H,44,51)(H,45,52)(H2,53,54,55)/t25-,30+,31+,34+/m1/s1 |
| InChIKey | InChI | 1.06 | UPQZJHRNNZKUFC-ABPGDMOISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1Br)C(=O)NCCC(=O)N[C@@H](Cc2cncn2CCCCCCCCc3ccccc3)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O[P](O)(O)=O)C(N)=O |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1Br)C(=O)NCCC(=O)N[CH](Cc2cncn2CCCCCCCCc3ccccc3)C(=O)N[CH](CO)C(=O)N[CH]([CH](C)O[P](O)(O)=O)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]([C@@H](C(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cncn1CCCCCCCCc2ccccc2)NC(=O)CCNC(=O)c3ccc(c(c3)Br)OC)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(C(=O)N)NC(=O)C(CO)NC(=O)C(Cc1cncn1CCCCCCCCc2ccccc2)NC(=O)CCNC(=O)c3ccc(c(c3)Br)OC)OP(=O)(O)O |
