28Z/PRD_001165
N-(4-{[(2-AMINO-4-OXO-3,4-DIHYDROPTERIDIN-6-YL)METHYL]AMINO}BENZOYL)-L-GAMMA-GLUTAMYL-L-GLUTAMIC ACID
| Created: | 2013-09-11 |
| Last modified: | 2014-06-18 |
28Z/PRD_001165 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).
The representative PDB ID is 4MCP.
Find related ligands: |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 67 |
| Chiral Atom Count | 2 |
| Bond Count | 69 |
| Aromatic Bond Count | 12 |
Chemical Component Summary | |
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| Name | N-(4-{[(2-AMINO-4-OXO-3,4-DIHYDROPTERIDIN-6-YL)METHYL]AMINO}BENZOYL)-L-GAMMA-GLUTAMYL-L-GLUTAMIC ACID |
| Systematic Name (OpenEye OEToolkits) | (2S)-2-[[(4S)-4-[[4-[(2-azanyl-4-oxidanylidene-3H-pteridin-6-yl)methylamino]phenyl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanedioic acid |
| Formula | C24 H26 N8 O9 |
| Molecular Weight | 570.511 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCc3nc2c(N=C(N)NC2=O)nc3)CCC(=O)O |
| SMILES | CACTVS | 3.385 | NC1=Nc2ncc(CNc3ccc(cc3)C(=O)N[CH](CCC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O)nc2C(=O)N1 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)NC(=N3)N |
| Canonical SMILES | CACTVS | 3.385 | NC1=Nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)nc2C(=O)N1 |
| Canonical SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)NC(=N3)N |
| InChI | InChI | 1.03 | InChI=1S/C24H26N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,10,14-15,26H,5-9H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H3,25,27,31,32,37)/t14-,15-/m0/s1 |
| InChIKey | InChI | 1.03 | SDUHYPXROSSGGK-GJZGRUSLSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 135566872, 25245141 |
