PFG
Summary
| Name: | 10-PARPARGYL-5,8-DIDEAZAFOLATE-4-GLUTAMIC ACID |
| Formula: | C39 H44 N8 O15 |
| Formal charge: | 0 |
| Formula weight: | 864.811 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)methyl](prop-2-yn-1-yl)amino}phenyl)carbonyl]-L-gamma-glutamyl-L-gamma-glutamyl-L-gamma-glutamylglutamic acid |
| OpenEye OEToolkits | 1.5.0 | (2R)-2-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[4-[(2-amino-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]phenyl]carbonylamino]-5-hydroxy-5-oxo-pentanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)N(CC#C)Cc2ccc3NC(=NC(=O)c3c2)N)CCC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | NC1=NC(=O)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)ccc2N1 |
| SMILES | CACTVS | 3.341 | NC1=NC(=O)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[CH](CCC(=O)N[CH](CCC(=O)N[CH](CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)ccc2N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C#CC[N@](Cc1ccc2c(c1)C(=O)N=C(N2)N)c3ccc(cc3)C(=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 |
| SMILES | OpenEye OEToolkits | 1.5.0 | C#CCN(Cc1ccc2c(c1)C(=O)N=C(N2)N)c3ccc(cc3)C(=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 |
| InChI | InChI | 1.03 | InChI=1S/C39H44N8O15/c1-2-17-47(19-20-3-8-24-23(18-20)34(54)46-39(40)45-24)22-6-4-21(5-7-22)33(53)44-28(38(61)62)11-15-31(50)42-26(36(57)58)9-13-29(48)41-25(35(55)56)10-14-30(49)43-27(37(59)60)12-16-32(51)52/h1,3-8,18,25-28H,9-17,19H2,(H,41,48)(H,42,50)(H,43,49)(H,44,53)(H,51,52)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H3,40,45,46,54)/t25-,26-,27?,28-/m0/s1 |
| InChIKey | InChI | 1.03 | SASAWWASHFSVQE-QGMKSFRFSA-N |
