2G2
Summary
Name: | L-gamma-glutamyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine |
Formula: | C13 H22 N3 O12 P |
Formal charge: | 0 |
Formula weight: | 443.3 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | L-gamma-glutamyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine |
OpenEye OEToolkits | 1.9.2 | (2S)-2-[[[(2S)-2-[[(4S)-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-3-oxidanylidene-propoxy]-oxidanyl-phosphoryl]amino]pentanedioic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=P(OCC(NC(=O)CCC(C(=O)O)N)C(=O)O)(O)NC(C(=O)O)CCC(=O)O |
InChI | InChI | 1.03 | InChI=1S/C13H22N3O12P/c14-6(11(20)21)1-3-9(17)15-8(13(24)25)5-28-29(26,27)16-7(12(22)23)2-4-10(18)19/h6-8H,1-5,14H2,(H,15,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H2,16,26,27)/t6-,7-,8-/m0/s1 |
InChIKey | InChI | 1.03 | KSAFNYJPIDGLBS-FXQIFTODSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CCC(=O)N[C@@H](CO[P](O)(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O |
SMILES | CACTVS | 3.385 | N[CH](CCC(=O)N[CH](CO[P](O)(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C(CC(=O)N[C@@H](COP(=O)(N[C@@H](CCC(=O)O)C(=O)O)O)C(=O)O)[C@@H](C(=O)O)N |
SMILES | OpenEye OEToolkits | 1.9.2 | C(CC(=O)NC(COP(=O)(NC(CCC(=O)O)C(=O)O)O)C(=O)O)C(C(=O)O)N |