BioLiP

PDB

BioLiP

PDB CCD ID:

KQP

Number of entries in BioLiP:

Chemical formula:

C20 H23 Cl N2 O

InChI:

InChI=1S/C20H23ClN2O/c1-19(2,24)15-6-4-13(5-7-15)14-10-16(12-17(21)11-14)20(18(22)23)8-3-9-20/h4-7,10-12,24H,3,8-9H2,1-2H3,(H3,22,23)

InChIKey:

VORBWTOFIFETCY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	[H]/N=C(/C1(CCC1)c2cc(cc(c2)Cl)c3ccc(cc3)C(C)(C)O)\N
ACDLabs 12.01	c3c(C(C)(C)O)ccc(c1cc(cc(c1)Cl)C2(CCC2)\C(=N)N)c3
CACTVS 3.385	CC(C)(O)c1ccc(cc1)c2cc(Cl)cc(c2)C3(CCC3)C(N)=N
OpenEye OEToolkits 2.0.6	CC(C)(c1ccc(cc1)c2cc(cc(c2)Cl)C3(CCC3)C(=N)N)O

Name:

1-[5-chloro-4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]cyclobutane-1-carboximidamide

ChEMBL:

CHEMBL4459279

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).