40Q
Summary
Name: | 4-({[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoic acid |
Formula: | C14 H16 N6 O3 |
Formal charge: | 0 |
Formula weight: | 316.315 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 4-({[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoic acid |
OpenEye OEToolkits | 1.7.6 | 4-[[(6S)-2-azanyl-4-oxidanylidene-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)c1ccc(cc1)NCC3NC2=C(N=C(N)NC2=O)NC3 |
InChI | InChI | 1.03 | InChI=1S/C14H16N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,9,16,18H,5-6H2,(H,22,23)(H4,15,17,19,20,21)/t9-/m0/s1 |
InChIKey | InChI | 1.03 | OXIZGFYJYJOABB-VIFPVBQESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC2=C(N[C@@H](CNc3ccc(cc3)C(O)=O)CN2)C(=O)N1 |
SMILES | CACTVS | 3.385 | NC1=NC2=C(N[CH](CNc3ccc(cc3)C(O)=O)CN2)C(=O)N1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1C(=O)O)NC[C@H]2CNC3=C(N2)C(=O)NC(=N3)N |
SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1C(=O)O)NCC2CNC3=C(N2)C(=O)NC(=N3)N |