BioLiP

PDB

BioLiP

PDB CCD ID:

5CZ

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 1.9.2	[H]/N=C(\c1ccc(cc1)Oc2ccc(cc2)c3cc4ccc(cc4[nH]3)/C(=N/[H])/N)/N
CACTVS 3.385	NC(=N)c1ccc(Oc2ccc(cc2)c3[nH]c4cc(ccc4c3)C(N)=N)cc1
OpenEye OEToolkits 1.9.2	c1cc(ccc1c2cc3ccc(cc3[nH]2)C(=N)N)Oc4ccc(cc4)C(=N)N
ACDLabs 12.01	c1(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, 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).