29D/PRD_001163
N-(4-{[(2-AMINO-4-OXO-3,4-DIHYDROPTERIDIN-6-YL)METHYL]AMINO}BENZOYL)-L-GAMMA-GLUTAMYL-L-GAMMA-GLUTAMYL-L-GAMMA-GLUTAMYL-L-GLUTAMIC ACID
| Created: | 2013-09-11 |
| Last modified: | 2014-06-18 |
29D/PRD_001163 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).
The representative PDB ID is 4MCR.
Find related ligands: |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 99 |
| Chiral Atom Count | 4 |
| Bond Count | 101 |
| 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-GAMMA-GLUTAMYL-L-GLUTAMIC ACID |
| Systematic Name (OpenEye OEToolkits) | (2S)-2-[[(4S)-4-[[(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]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanedioic acid |
| Formula | C34 H40 N10 O15 |
| Molecular Weight | 828.739 |
| Type | NON-POLYMER |
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)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)N[CH](CCC(O)=O)C(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)NC(CCC(=O)O)C(=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)N[C@@H](CCC(O)=O)C(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)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)NC(=N3)N |
| InChI | InChI | 1.03 | InChI=1S/C34H40N10O15/c35-34-43-27-26(29(51)44-34)38-17(14-37-27)13-36-16-3-1-15(2-4-16)28(50)42-21(33(58)59)7-11-24(47)40-19(31(54)55)5-9-22(45)39-18(30(52)53)6-10-23(46)41-20(32(56)57)8-12-25(48)49/h1-4,14,18-21,36H,5-13H2,(H,39,45)(H,40,47)(H,41,46)(H,42,50)(H,48,49)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H3,35,37,43,44,51)/t18-,19-,20-,21-/m0/s1 |
| InChIKey | InChI | 1.03 | YMUKRFYNHZWDBN-TUFLPTIASA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 135566873, 21155395 |
