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BioLiP

PDB CCD ID: 5CZ
Number of entries in BioLiP: 2
Chemical formula: C22 H19 N5 O
InChI: InChI=1S/C22H19N5O/c23-21(24)14-5-9-18(10-6-14)28-17-7-3-13(4-8-17)19-11-15-1-2-16(22(25)26)12-20(15)27-19/h1-12,27H,(H3,23,24)(H3,25,26)
InChIKey: OSSYTOVYXCAWPG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2[H]/N=C(\c1ccc(cc1)Oc2ccc(cc2)c3cc4ccc(cc4[nH]3)/C(=N/[H])/N)/N
CACTVS 3.385NC(=N)c1ccc(Oc2ccc(cc2)c3[nH]c4cc(ccc4c3)C(N)=N)cc1
OpenEye OEToolkits 1.9.2c1cc(ccc1c2cc3ccc(cc3[nH]2)C(=N)N)Oc4ccc(cc4)C(=N)N
ACDLabs 12.01c1(ccc(cc1)Oc2ccc(cc2)C(=[N@H])N)c3cc4c(n3)cc(cc4)/C(N)=N
Name:2-[4-(4-carbamimidoylphenoxy)phenyl]-1H-indole-6-carboximidamide
ChEMBL: CHEMBL289577
ZINC: ZINC000004534051
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)(download the PDF file).
  • 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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