SEQ2FUN

BioLiP

PDB CCD ID: 711
Number of entries in BioLiP: 1
Chemical formula: C27 H31 N6 O
InChI: InChI=1S/C27H30N6O/c1-17(28)32-11-9-23(10-12-32)34-24-7-8-25-26(15-24)33(18(2)31-25)16-19-3-4-20-5-6-21(27(29)30)14-22(20)13-19/h3-8,13-15,23,28H,9-12,16H2,1-2H3,(H3,29,30)/p+1/b28-17-
InChIKey: JABMRQOJSAZJAD-QRQIAZFYSA-O
SMILES:
SoftwareSMILES
CACTVS 3.341CC(=N)N1CCC(CC1)Oc2ccc3[nH]c(C)[n+](Cc4ccc5ccc(cc5c4)C(N)=N)c3c2
ACDLabs 10.04O(c2ccc1nc([n+](c1c2)Cc4cc3cc(C(=[N@H])N)ccc3cc4)C)C5CCN(C(=[N@H])C)CC5
OpenEye OEToolkits 1.5.0Cc1[nH]c2ccc(cc2[n+]1Cc3ccc4ccc(cc4c3)C(=N)N)OC5CCN(CC5)C(=N)C
Name:7-[[6-[[1-(1-IMINOETHYL)PIPERIDIN-4-YL]OXY]-2-METHYL-BENZIMIDAZOL-1-YL]METHYL]NAPHTHALENE-2-CARBOXIMIDAMID;
ZK-806711
DrugBank: DB03373
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).