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BioLiP

PDB CCD ID: RN2
Number of entries in BioLiP: 13
Chemical formula: C20 H32 N2 O4
InChI: InChI=1S/C20H32N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,15,17-18,23H,4-5,11-14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1
InChIKey: JDNZSBPOIODDLU-ROUUACIJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCC[CH](CO)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CCCC[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
OpenEye OEToolkits 2.0.7CCCCC(CO)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Name:Calpeptin
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)(download the PDF file).
  • 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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