BioLiP

PDB

BioLiP

PDB CCD ID:

BPP

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(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 12.01	O=C(c1cc2cc(ccc2[NH]1)C(=N)N)N1CCC(Cc2ccccc2)CC1
CACTVS 3.385	NC(=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, 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).