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BioLiP

PDB CCD ID: MJX
Number of entries in BioLiP: 4
Chemical formula: C18 H27 N5 O2
InChI: InChI=1S/C18H27N5O2/c19-18(20)14-1-3-15(4-2-14)22-9-11-23(12-10-22)16-5-7-21(8-6-16)13-17(24)25/h1-4,16H,5-13H2,(H3,19,20)(H,24,25)
InChIKey: QGEGSJUSWLLZLH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=N)c1ccc(cc1)N2CCN(CC2)C3CCN(CC3)CC(O)=O
ACDLabs 12.01N=C(N)c1ccc(cc1)N1CCN(CC1)C1CCN(CC(=O)O)CC1
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=N)N)N2CCN(CC2)C3CCN(CC3)CC(=O)O
OpenEye OEToolkits 2.0.7[H]/N=C(\c1ccc(cc1)N2CCN(CC2)C3CCN(CC3)CC(=O)O)/N
Name:{4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl}acetic acid
ChEMBL: CHEMBL36326
ZINC: ZINC000000005719
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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