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BioLiP

PDB CCD ID: 16U
Number of entries in BioLiP: 1
Chemical formula: C18 H25 Cl N2 O2
InChI: InChI=1S/C18H25ClN2O2/c1-13(2)8-9-17(22)21-10-4-7-16(21)18(23)20-12-14-5-3-6-15(19)11-14/h3,5-6,11,13,16H,4,7-10,12H2,1-2H3,(H,20,23)/t16-/m0/s1
InChIKey: PQUULPKGCNPPBX-INIZCTEOSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NCc1cccc(Cl)c1)C2N(C(=O)CCC(C)C)CCC2
CACTVS 3.370CC(C)CCC(=O)N1CCC[CH]1C(=O)NCc2cccc(Cl)c2
OpenEye OEToolkits 1.7.0CC(C)CCC(=O)N1CCCC1C(=O)NCc2cccc(c2)Cl
CACTVS 3.370CC(C)CCC(=O)N1CCC[C@H]1C(=O)NCc2cccc(Cl)c2
OpenEye OEToolkits 1.7.0CC(C)CCC(=O)N1CCC[C@H]1C(=O)NCc2cccc(c2)Cl
Name:N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide
ChEMBL: CHEMBL1229677
DrugBank: DB06868
ZINC: ZINC000039137935
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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