PRD_000833
Summary
| Name: | 5-methyltetrahydrofolate pentaglutamate |
| Formula: | C40 H53 N11 O18 |
| Fomular weight: | 975.912 |
| Component type: | peptide-like |
| Polymer sequences: | 03O, GGL, GGL, GGL, GGL, GGL |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[4-({[(6S)-2-amino-5-methyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-gamma-glutamyl-gamma-glutamyl-gamma-glutamyl-gamma-glutamylglutamic acid |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[4-[[(6S)-2-azanyl-5-methyl-4-oxidanylidene-3,6,7,8-tetrahydropteridin-6-yl]methylamino]phenyl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCC2N(C=3C(=O)NC(=NC=3NC2)N)C)CCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C40H53N11O18/c1-51-20(17-43-32-31(51)34(59)50-40(41)49-32)16-42-19-4-2-18(3-5-19)33(58)48-25(39(68)69)9-14-29(55)46-23(37(64)65)7-12-27(53)44-21(35(60)61)6-11-26(52)45-22(36(62)63)8-13-28(54)47-24(38(66)67)10-15-30(56)57/h2-5,20-25,42H,6-17H2,1H3,(H,44,53)(H,45,52)(H,46,55)(H,47,54)(H,48,58)(H,56,57)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H4,41,43,49,50,59)/t20-,21?,22?,23?,24?,25-/m0/s1 |
| InChIKey | InChI | 1.03 | YTNHQTUNGACIDU-IEAKMLRNSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)CNC3=C1C(=O)NC(=N3)N |
| SMILES | CACTVS | 3.370 | CN1[CH](CNc2ccc(cc2)C(=O)N[CH](CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)CNC3=C1C(=O)NC(=N3)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CN1[C@H](CNC2=C1C(=O)NC(=N2)N)CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CN1C(CNC2=C1C(=O)NC(=N2)N)CNc3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O |
