BioLiP

PDB

BioLiP

PDB CCD ID:

134

Number of entries in BioLiP:

Chemical formula:

C22 H24 F N3 O2

InChI:

InChI=1S/C22H24FN3O2/c1-12-5-2-3-7-19(12)28-20-8-4-6-14(21(20)27)18-10-13-9-15(22(24)25)16(23)11-17(13)26-18/h4,6,8-12,19,26-27H,2-3,5,7H2,1H3,(H3,24,25)/t12-,19-/m0/s1

InChIKey:

HUYQYLFFFNSAAX-BUXKBTBVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	[H]N=C(c1cc2cc([nH]c2cc1F)c3cccc(c3O)OC4CCCCC4C)N
ACDLabs 10.04	Fc1c(cc2c(c1)nc(c2)c4cccc(OC3CCCCC3C)c4O)C(=[N@H])N
OpenEye OEToolkits 1.5.0	[H]/N=C(\c1cc2cc([nH]c2cc1F)c3cccc(c3O)O[C@H]4CCCC[C@@H]4C)/N
CACTVS 3.341	C[C@H]1CCCC[C@@H]1Oc2cccc(c2O)c3[nH]c4cc(F)c(cc4c3)C(N)=N
CACTVS 3.341	C[CH]1CCCC[CH]1Oc2cccc(c2O)c3[nH]c4cc(F)c(cc4c3)C(N)=N

Name:

6-FLUORO-2-[2-HYDROXY-3-(2-METHYL-CYCLOHEXYLOXY)-PHENYL]-1H-INDOLE-5-CARBOXAMIDINE

DrugBank:

DB06856

ZINC:

ZINC000006494961

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).