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BioLiP

PDB CCD ID: 24U
Number of entries in BioLiP: 1
Chemical formula: C17 H24 N4 O2
InChI: InChI=1S/C17H24N4O2/c1-2-4-15(22)21-10-3-5-14(21)17(23)20-11-12-6-8-13(9-7-12)16(18)19/h6-9,14H,2-5,10-11H2,1H3,(H3,18,19)(H,20,23)/t14-/m0/s1
InChIKey: RYAZZWWVNUWKNB-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.5[H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)CCC)\N
ACDLabs 10.04O=C(NCc1ccc(C(=[N@H])N)cc1)C2N(C(=O)CCC)CCC2
OpenEye OEToolkits 1.7.5CCCC(=O)N1CCCC1C(=O)NCc2ccc(cc2)C(=N)N
CACTVS 3.385CCCC(=O)N1CCC[C@H]1C(=O)NCc2ccc(cc2)C(N)=N
CACTVS 3.385CCCC(=O)N1CCC[CH]1C(=O)NCc2ccc(cc2)C(N)=N
Name:1-butanoyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
ChEMBL: CHEMBL1198191
DrugBank: DB06929
ZINC: ZINC000039029982
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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