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BioLiP

PDB CCD ID: 27U
Number of entries in BioLiP: 1
Chemical formula: C22 H26 N4 O2
InChI: InChI=1S/C22H26N4O2/c23-21(24)18-11-8-17(9-12-18)15-25-22(28)19-7-4-14-26(19)20(27)13-10-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12,19H,4,7,10,13-15H2,(H3,23,24)(H,25,28)/t19-/m0/s1
InChIKey: RNZKCCPFUWHBFY-IBGZPJMESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)CCC(=O)N2CCCC2C(=O)NCc3ccc(cc3)C(=N)N
OpenEye OEToolkits 1.7.0[H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)CCc3ccccc3)\N
ACDLabs 12.01O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CCc2ccccc2)CCC3
CACTVS 3.370NC(=N)c1ccc(CNC(=O)[CH]2CCCN2C(=O)CCc3ccccc3)cc1
CACTVS 3.370NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CCc3ccccc3)cc1
Name:N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-prolinamide
ChEMBL: CHEMBL1198147
DrugBank: DB06942
ZINC: ZINC000039029430
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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