29C/PRD_001164
N-(4-{[(2-AMINO-4-OXO-3,4-DIHYDROPTERIDIN-6-YL)METHYL]AMINO}BENZOYL)-L-GAMMA-GLUTAMYL-L-GAMMA-GLUTAMYL-L-GLUTAMIC ACID
| Created: | 2013-09-11 |
| Last modified: | 2014-06-18 |
29C/PRD_001164 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).
The representative PDB ID is 4MCQ.
Find related ligands: |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 83 |
| Chiral Atom Count | 3 |
| Bond Count | 85 |
| 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-GAMMA-GLUTAMYL-L-GLUTAMIC ACID |
| Systematic Name (OpenEye OEToolkits) | (2S)-2-[[(4S)-4-[[(4S)-4-[[4-[(2-azanyl-4-oxidanylidene-3H-pteridin-6-yl)methylamino]phenyl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanedioic acid |
| Formula | C29 H33 N9 O12 |
| Molecular Weight | 699.625 |
| 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)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)N[CH](CCC(O)=O)C(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)NC(CCC(=O)O)C(=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)N[C@@H](CCC(O)=O)C(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)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)NC(=N3)N |
| InChI | InChI | 1.03 | InChI=1S/C29H33N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,12,16-18,31H,5-11H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H3,30,32,37,38,44)/t16-,17-,18-/m0/s1 |
| InChIKey | InChI | 1.03 | WOLQREOUPKZMEX-BZSNNMDCSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 135564711, 12314743 |
