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BioLiP

PDB CCD ID: 4E7
Number of entries in BioLiP: 2
Chemical formula: C15 H19 N O4
InChI: InChI=1S/C15H19NO4/c1-2-4-11-8-16-13(15(19)20)12(11)9-5-3-6-10(7-9)14(17)18/h3,5-7,11-13,16H,2,4,8H2,1H3,(H,17,18)(H,19,20)/t11-,12+,13+/m1/s1
InChIKey: OORLOXOWCACWSS-AGIUHOORSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCC1CNC(C1c2cccc(c2)C(=O)O)C(=O)O
CACTVS 3.385CCC[C@@H]1CN[C@@H]([C@H]1c2cccc(c2)C(O)=O)C(O)=O
ACDLabs 12.01N1C(C(C(C1)CCC)c2cc(ccc2)C(=O)O)C(O)=O
OpenEye OEToolkits 1.9.2CCC[C@@H]1CN[C@@H]([C@H]1c2cccc(c2)C(=O)O)C(=O)O
CACTVS 3.385CCC[CH]1CN[CH]([CH]1c2cccc(c2)C(O)=O)C(O)=O
Name:(3R,4S)-3-(3-carboxyphenyl)-4-propyl-L-proline
ZINC: ZINC000263620853
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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