BioLiP

PDB

BioLiP

PDB CCD ID:

HZE

Number of entries in BioLiP:

Chemical formula:

C22 H24 F2 N4 O2

InChI:

InChI=1S/C22H24F2N4O2/c1-12(2)30-19-9-13(28-7-5-26-6-8-28)3-4-14(19)20-15-10-16(23)17(24)11-18(15)27-21(20)22(25)29/h3-4,9-12,26-27H,5-8H2,1-2H3,(H2,25,29)

InChIKey:

VLTSNEYKDGRFDU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)Oc1cc(ccc1c2c3cc(c(cc3[nH]c2C(=O)N)F)F)N4CCNCC4
CACTVS 3.385	CC(C)Oc1cc(ccc1c2c([nH]c3cc(F)c(F)cc23)C(N)=O)N4CCNCC4

Name:

5,6-bis(fluoranyl)-3-(4-piperazin-1-yl-2-propan-2-yloxy-phenyl)-1~{H}-indole-2-carboxamide

ChEMBL:

CHEMBL4746468

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).