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BioLiP

PDB CCD ID: 4OP
Number of entries in BioLiP: 2
Chemical formula: C7 H14 N O3
InChI: InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/p+1/t5-,6-/m1/s1
InChIKey: MUNWAHDYFVYIKH-PHDIDXHHSA-O
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C1[N+](C)(C)CC(O)C1
OpenEye OEToolkits 1.7.6C[N+]1(CC(CC1C(=O)O)O)C
CACTVS 3.370C[N+]1(C)C[CH](O)C[CH]1C(O)=O
OpenEye OEToolkits 1.7.6C[N+]1(C[C@@H](C[C@@H]1C(=O)O)O)C
CACTVS 3.370C[N+]1(C)C[C@H](O)C[C@@H]1C(O)=O
Name:(2S,4S)-2-carboxy-4-hydroxy-1,1-dimethylpyrrolidinium;
CIS-4OH-D-PROLINE BETAINE
ZINC: ZINC000004081019
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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