COP
Summary
| Name: | N-(4-CARBOXY-4-{4-[(2,4-DIAMINO-PTERIDIN-6-YLMETHYL)-AMINO]-BENZOYLAMINO}-BUTYL)-PHTHALAMIC ACID |
| Synonyms: | PT523 |
| Formula: | C27 H27 N9 O6 |
| Formal charge: | 0 |
| Formula weight: | 573.56 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-{[(4S)-4-carboxy-4-{[(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}phenyl)carbonyl]amino}butyl]carbamoyl}benzoic acid |
| OpenEye OEToolkits | 1.5.0 | 2-[[(4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]carbonylamino]-5-hydroxy-5-oxo-pentyl]carbamoyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)c1ccccc1C(=O)NCCCC(C(=O)O)NC(=O)c2ccc(cc2)NCc3nc4c(nc3)nc(nc4N)N |
| SMILES_CANONICAL | CACTVS | 3.341 | Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCCNC(=O)c4ccccc4C(O)=O)C(O)=O)cnc2n1 |
| SMILES | CACTVS | 3.341 | Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[CH](CCCNC(=O)c4ccccc4C(O)=O)C(O)=O)cnc2n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(c(c1)C(=O)NCCC[C@@H](C(=O)O)NC(=O)c2ccc(cc2)NCc3cnc4c(n3)c(nc(n4)N)N)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(c(c1)C(=O)NCCCC(C(=O)O)NC(=O)c2ccc(cc2)NCc3cnc4c(n3)c(nc(n4)N)N)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C27H27N9O6/c28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40/h1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36)/t19-/m0/s1 |
| InChIKey | InChI | 1.03 | NYQPLPNEESYGNO-IBGZPJMESA-N |
