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BioLiP

PDB CCD ID: 26U
Number of entries in BioLiP: 1
Chemical formula: C19 H28 N4 O2
InChI: InChI=1S/C19H28N4O2/c1-13(2)5-10-17(24)23-11-3-4-16(23)19(25)22-12-14-6-8-15(9-7-14)18(20)21/h6-9,13,16H,3-5,10-12H2,1-2H3,(H3,20,21)(H,22,25)/t16-/m0/s1
InChIKey: AEKJCSNKYXWOAQ-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.5[H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)CCC(C)C)\N
CACTVS 3.385CC(C)CCC(=O)N1CCC[CH]1C(=O)NCc2ccc(cc2)C(N)=N
OpenEye OEToolkits 1.7.5CC(C)CCC(=O)N1CCCC1C(=O)NCc2ccc(cc2)C(=N)N
ACDLabs 10.04O=C(NCc1ccc(C(=[N@H])N)cc1)C2N(C(=O)CCC(C)C)CCC2
CACTVS 3.385CC(C)CCC(=O)N1CCC[C@H]1C(=O)NCc2ccc(cc2)C(N)=N
Name:N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-prolinamide
ChEMBL: CHEMBL1229851
DrugBank: DB06936
ZINC: ZINC000039029983
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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