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BioLiP

PDB CCD ID: 1WR
Number of entries in BioLiP: 2
Chemical formula: C22 H25 N O2
InChI: InChI=1S/C22H25NO2/c24-22(25)20-13-7-15-23(17-20)16-8-14-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,14,20H,7-8,13,15-17H2,(H,24,25)/t20-/m0/s1
InChIKey: TXQKSMSLZVKQBI-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(=CCCN2CCCC(C2)C(=O)O)c3ccccc3
CACTVS 3.385OC(=O)[CH]1CCCN(CCC=C(c2ccccc2)c3ccccc3)C1
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(=CCCN2CCC[C@@H](C2)C(=O)O)c3ccccc3
CACTVS 3.385OC(=O)[C@H]1CCCN(CCC=C(c2ccccc2)c3ccccc3)C1
Name:(3S)-1-(4,4-diphenylbut-3-enyl)piperidine-3-carboxylic acid;
SKF89976A
ChEMBL: CHEMBL160709
ZINC: ZINC000002379523
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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