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BioLiP

PDB CCD ID: IMA
Number of entries in BioLiP: 2
Chemical formula: C34 H36 N5 O2
InChI: InChI=1S/C34H35N5O2/c1-39(2,3)29-14-12-24(13-15-29)21-37-34(40)32-20-28-19-30(41-23-25-8-5-4-6-9-25)16-17-31(28)38(32)22-26-10-7-11-27(18-26)33(35)36/h4-20H,21-23H2,1-3H3,(H3-,35,36,37,40)/p+1
InChIKey: UFKJQTGPBFWMGT-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
CACTVS 3.341C[N+](C)(C)c1ccc(CNC(=O)c2cc3cc(OCc4ccccc4)ccc3n2Cc5cccc(c5)C(N)=N)cc1
ACDLabs 10.04O=C(NCc1ccc(cc1)[N+](C)(C)C)c4cc3cc(OCc2ccccc2)ccc3n4Cc5cc(C(=[N@H])N)ccc5
OpenEye OEToolkits 1.5.0C[N+](C)(C)c1ccc(cc1)CNC(=O)c2cc3cc(ccc3n2Cc4cccc(c4)C(=N)N)OCc5ccccc5
Name:[4-({[5-BENZYLOXY-1-(3-CARBAMIMIDOYL-BENZYL)-1H-INDOLE-2-CARBONYL]-AMINO}-METHYL)-PHENYL]-TRIMETHYL-AMMONIUM
ChEMBL: CHEMBL1190476
DrugBank: DB02269
ZINC: ZINC000003815595
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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