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BioLiP

PDB CCD ID: S89
Number of entries in BioLiP: 1
Chemical formula: C27 H28 N2 O3
InChI: InChI=1S/C27H28N2O3/c30-20-24(18-22-12-6-2-7-13-22)28-27(32)25(19-23-14-8-3-9-15-23)29-26(31)17-16-21-10-4-1-5-11-21/h1-17,24-25,30H,18-20H2,(H,28,32)(H,29,31)/b17-16+/t24-,25-/m0/s1
InChIKey: GEVQDXBVGFGWFA-KQRRRSJSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc(cc1)CC(CO)NC(=O)C(Cc2ccccc2)NC(=O)C=Cc3ccccc3
OpenEye OEToolkits 1.7.2c1ccc(cc1)C[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c3ccccc3
CACTVS 3.370OC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c3ccccc3
ACDLabs 12.01O=C(\\C=C\\c1ccccc1)NC(C(=O)NC(Cc2ccccc2)CO)Cc3ccccc3
CACTVS 3.370OC[CH](Cc1ccccc1)NC(=O)[CH](Cc2ccccc2)NC(=O)C=Cc3ccccc3
Name:N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-Nalpha-[(2E)-3-phenylprop-2-enoyl]-L-phenylalaninamide
ZINC: ZINC000095920842
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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