S8R

N-[4-({[(6R)-2-amino-5-formyl-4-hydroxy-5,6,7,8-tetrahydropteridin-6-yl]methyl}amino)benzoyl]-L-gamma-glutamyl-L-glutamic acid

Created: 2023-08-23
Last modified:  2024-08-21

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count73
Chiral Atom Count3
Bond Count75
Aromatic Bond Count12
2D diagram of S8R
Toggle HydrogenToggle Labels

Chemical Component Summary

NameN-[4-({[(6R)-2-amino-5-formyl-4-hydroxy-5,6,7,8-tetrahydropteridin-6-yl]methyl}amino)benzoyl]-L-gamma-glutamyl-L-glutamic acid
Systematic Name (OpenEye OEToolkits)(2~{S})-2-[[(4~{S})-4-[[4-[[(6~{S})-2-azanyl-5-methanoyl-4-oxidanyl-7,8-dihydro-6~{H}-pteridin-6-yl]methylamino]phenyl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanedioic acid
FormulaC25 H30 N8 O10
Molecular Weight602.553
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C(CCC(=O)O)NC(=O)CCC(NC(=O)c1ccc(cc1)NCC1CNc2nc(N)nc(O)c2N1C=O)C(=O)O
SMILESCACTVS3.385Nc1nc(O)c2N(C=O)[CH](CNc3ccc(cc3)C(=O)N[CH](CCC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O)CNc2n1
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)NCC2CNc3c(c(nc(n3)N)O)N2C=O
Canonical SMILESCACTVS3.385 Nc1nc(O)c2N(C=O)[C@H](CNc3ccc(cc3)C(=O)N[C@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)CNc2n1
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(ccc1C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)NC[C@H]2CNc3c(c(nc(n3)N)O)N2C=O
InChIInChI1.06 InChI=1S/C25H30N8O10/c26-25-31-20-19(22(39)32-25)33(11-34)14(10-28-20)9-27-13-3-1-12(2-4-13)21(38)30-16(24(42)43)5-7-17(35)29-15(23(40)41)6-8-18(36)37/h1-4,11,14-16,27H,5-10H2,(H,29,35)(H,30,38)(H,36,37)(H,40,41)(H,42,43)(H4,26,28,31,32,39)/t14-,15+,16+/m1/s1
InChIKeyInChI1.06 QZHOZGNCYBQAQZ-PMPSAXMXSA-N

Related Resource References

Resource NameReference
PubChem 72699196, 136229526