BioLiP

PDB

BioLiP

PDB CCD ID:

B9Q

Number of entries in BioLiP:

Chemical formula:

C26 H25 F N4 O3

InChI:

InChI=1S/C26H25FN4O3/c1-16(30-26(32)17-3-4-17)25(18-5-12-24(33-2)28-14-18)34-22-10-11-23-19(13-22)15-29-31(23)21-8-6-20(27)7-9-21/h5-17,25H,3-4H2,1-2H3,(H,30,32)/t16-,25-/m0/s1

InChIKey:

YDRQCGICZKAGCQ-LMKMVOKYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C[C@@H]([C@@H](c1ccc(nc1)OC)Oc2ccc3c(c2)cnn3c4ccc(cc4)F)NC(=O)C5CC5
CACTVS 3.385	COc1ccc(cn1)[C@@H](Oc2ccc3n(ncc3c2)c4ccc(F)cc4)[C@H](C)NC(=O)C5CC5
CACTVS 3.385	COc1ccc(cn1)[CH](Oc2ccc3n(ncc3c2)c4ccc(F)cc4)[CH](C)NC(=O)C5CC5
OpenEye OEToolkits 2.0.6	CC(C(c1ccc(nc1)OC)Oc2ccc3c(c2)cnn3c4ccc(cc4)F)NC(=O)C5CC5

Name:

~{N}-[(1~{R},2~{S})-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(6-methoxypyridin-3-yl)propan-2-yl]cyclopropanecarboxamide

ChEMBL:

CHEMBL3937635

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).