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BioLiP

PDB CCD ID: GGA
Number of entries in BioLiP: 2
Chemical formula: C17 H37 N5 O9 P2
InChI: InChI=1S/C17H37N5O9P2/c1-13(22-15(23)7-6-14(19)17(25)26)16(24)21-12-32(27,31-33(28,29)30)11-5-4-10-20-9-3-2-8-18/h13-14,20H,2-12,18-19H2,1H3,(H,21,24)(H,22,23)(H,25,26)(H2,28,29,30)/t13-,14-,32-/m1/s1
InChIKey: GBZVPDJOUXPMNB-HPMPJWHZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NC[P@@](=O)(CCCCNCCCCN)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0CC(C(=O)NCP(=O)(CCCCNCCCCN)OP(=O)(O)O)NC(=O)CCC(C(=O)O)N
CACTVS 3.341C[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NC[P](=O)(CCCCNCCCCN)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0C[C@H](C(=O)NC[P@@](=O)(CCCCNCCCCN)OP(=O)(O)O)NC(=O)CC[C@H](C(=O)O)N
ACDLabs 10.04O=P(OP(=O)(O)O)(CNC(=O)C(NC(=O)CCC(C(=O)O)N)C)CCCCNCCCCN
Name:D-GAMMA-GLUTAMYL-N-{[(R)-{4-[(4-AMINOBUTYL)AMINO]BUTYL}(PHOSPHONOOXY)PHOSPHORYL]METHYL}-D-ALANINAMIDE
ZINC: ZINC000058632268
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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