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BioLiP

PDB CCD ID: BPP
Number of entries in BioLiP: 1
Chemical formula: C22 H24 N4 O
InChI: InChI=1S/C22H24N4O/c23-21(24)17-6-7-19-18(13-17)14-20(25-19)22(27)26-10-8-16(9-11-26)12-15-4-2-1-3-5-15/h1-7,13-14,16,25H,8-12H2,(H3,23,24)
InChIKey: UBTZELOICBXALH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC2CCN(CC2)C(=O)c3cc4cc(ccc4[nH]3)C(=N)N
OpenEye OEToolkits 2.0.7[H]/N=C(\c1ccc2c(c1)cc([nH]2)C(=O)N3CCC(CC3)Cc4ccccc4)/N
ACDLabs 12.01O=C(c1cc2cc(ccc2[NH]1)C(=N)N)N1CCC(Cc2ccccc2)CC1
CACTVS 3.385NC(=N)c1ccc2[nH]c(cc2c1)C(=O)N3CCC(CC3)Cc4ccccc4
Name:2-(4-benzylpiperidine-1-carbonyl)-1H-indole-5-carboximidamide;
5-amidinoindole-4-benzylpiperidin
ChEMBL: CHEMBL407425
ZINC: ZINC000018274825
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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