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BioLiP

PDB CCD ID: JZI
Number of entries in BioLiP: 2
Chemical formula: C22 H19 N O3
InChI: InChI=1S/C22H19NO3/c24-21(19-14-13-17-10-4-5-11-18(17)15-19)23-20(22(25)26)12-6-9-16-7-2-1-3-8-16/h1-11,13-15,20H,12H2,(H,23,24)(H,25,26)/b9-6+/t20-/m1/s1
InChIKey: OOTIJYFZZMIZHN-AQDCRGGLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)/C=C/C[C@H](C(=O)O)NC(=O)c2ccc3ccccc3c2
CACTVS 3.352OC(=O)[C@@H](C/C=C/c1ccccc1)NC(=O)c2ccc3ccccc3c2
ACDLabs 11.02O=C(O)C(NC(=O)c2ccc1c(cccc1)c2)C\C=C\c3ccccc3
OpenEye OEToolkits 1.7.0c1ccc(cc1)C=CCC(C(=O)O)NC(=O)c2ccc3ccccc3c2
CACTVS 3.352OC(=O)[CH](CC=Cc1ccccc1)NC(=O)c2ccc3ccccc3c2
Name:(2R,4E)-2-[(naphthalen-2-ylcarbonyl)amino]-5-phenylpent-4-enoic acid
ChEMBL: CHEMBL1090714
ZINC: ZINC000044717227
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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