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BioLiP

PDB CCD ID: SZ8
Number of entries in BioLiP: 1
Chemical formula: C7 H14 N2 O2
InChI: InChI=1S/C7H14N2O2/c1-9-4-5(8)3-6(9)7(10)11-2/h5-6H,3-4,8H2,1-2H3/t5-,6+/m1/s1
InChIKey: WWDRZXVUQYMTLY-RITPCOANSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CN1CC(CC1C(=O)OC)N
OpenEye OEToolkits 1.7.2CN1C[C@@H](C[C@H]1C(=O)OC)N
CACTVS 3.370COC(=O)[C@@H]1C[C@@H](N)CN1C
CACTVS 3.370COC(=O)[CH]1C[CH](N)CN1C
ACDLabs 12.01O=C(OC)C1N(C)CC(N)C1
Name:methyl (4R)-4-amino-1-methyl-L-prolinate
ZINC: ZINC000022026870
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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