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BioLiP

PDB CCD ID: U29
Number of entries in BioLiP: 1
Chemical formula: C9 H15 N O3
InChI: InChI=1S/C9H15NO3/c1-6-4-5-8(9(12)13-3)10(6)7(2)11/h6,8H,4-5H2,1-3H3/t6-,8-/m0/s1
InChIKey: OZKGZCZMUGXZPD-XPUUQOCRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H]1CC[C@H](N1C(=O)C)C(=O)OC
CACTVS 3.385COC(=O)[CH]1CC[CH](C)N1C(C)=O
OpenEye OEToolkits 2.0.7CC1CCC(N1C(=O)C)C(=O)OC
CACTVS 3.385COC(=O)[C@@H]1CC[C@H](C)N1C(C)=O
ACDLabs 12.01CC1CCC(C(=O)OC)N1C(=O)C
Name:methyl (5S)-1-acetyl-5-methyl-L-prolinate
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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