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BioLiP

PDB CCD ID: AEP
Number of entries in BioLiP: 1
Chemical formula: C7 H14 N O6 P
InChI: InChI=1S/C7H14NO6P/c1-4(7(11)12)3-15(13,14)5(8)2-6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t4-,5-/m1/s1
InChIKey: NJOTXUMMTTYQMQ-RFZPGFLSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(CP(=O)(C(CC(=O)O)N)O)C(=O)O
CACTVS 3.341C[C@H](C[P](O)(=O)[C@@H](N)CC(O)=O)C(O)=O
ACDLabs 10.04O=P(O)(CC(C(=O)O)C)C(N)CC(=O)O
CACTVS 3.341C[CH](C[P](O)(=O)[CH](N)CC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C[C@H](C[P@](=O)([C@H](CC(=O)O)N)O)C(=O)O
Name:3-[(1-AMINO-2-CARBOXY-ETHYL)-HYDROXY-PHOSPHINOYL]-2-METHYL-PROPIONIC ACID
DrugBank: DB03340
ZINC: ZINC000002047801
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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