39S/PRD_001258
N-[4-({[(6S)-2-AMINO-4-OXO-3,4,5,6,7,8-HEXAHYDROPTERIDIN-6-YL]METHYL}AMINO)BENZOYL]-L-GAMMA-GLUTAMYL-L-GAMMA-GLUTAMYL-L-GLUTAMIC ACID
Created: | 2014-07-11 |
Last modified: | 2015-01-14 |
39S/PRD_001258 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).
The representative PDB ID is 4QQU.
Find related ligands: |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 87 |
Chiral Atom Count | 4 |
Bond Count | 89 |
Aromatic Bond Count | 6 |
Chemical Component Summary | |
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Name | N-[4-({[(6S)-2-AMINO-4-OXO-3,4,5,6,7,8-HEXAHYDROPTERIDIN-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-[[(6S)-2-azanyl-4-oxidanylidene-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]phenyl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanedioic acid |
Formula | C29 H37 N9 O12 |
Molecular Weight | 703.657 |
Type | PEPTIDE-LIKE |
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)NCC3NC2=C(N=C(N)NC2=O)NC3)CCC(=O)O |
SMILES | CACTVS | 3.385 | NC1=NC2=C(N[CH](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)CN2)C(=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)NCC2CNC3=C(N2)C(=O)NC(=N3)N |
Canonical SMILES | CACTVS | 3.385 | NC1=NC2=C(N[C@@H](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)CN2)C(=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)NC[C@H]2CNC3=C(N2)C(=O)NC(=N3)N |
InChI | InChI | 1.03 | InChI=1S/C29H37N9O12/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/h1-4,15-18,31,33H,5-12H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H4,30,32,37,38,44)/t15-,16-,17-,18-/m0/s1 |
InChIKey | InChI | 1.03 | RXWVHRYZTWZATH-XSLAGTTESA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 135398572, 16722112 |
ChEBI | CHEBI:17420 |