BioLiP

PDB

BioLiP

PDB CCD ID:

A1H73

Number of entries in BioLiP:

Chemical formula:

C26 H20 F3 N5 O2

InChI:

InChI=1S/C26H20F3N5O2/c27-15-3-1-14(2-4-15)12-33-8-7-26(25(33)36)19-6-5-16(28)9-18(19)24(35)34(26)13-17-10-21-22(31-17)11-20(29)23(30)32-21/h1-6,9-11,31H,7-8,12-13H2,(H2,30,32)/t26-/m0/s1

InChIKey:

BJIUKEMXFQJDBZ-SANMLTNESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1CN2CCC3(C2=O)c4ccc(cc4C(=O)N3Cc5cc6c([nH]5)cc(c(n6)N)F)F)F
OpenEye OEToolkits 2.0.7	c1cc(ccc1CN2CC[C@@]3(C2=O)c4ccc(cc4C(=O)N3Cc5cc6c([nH]5)cc(c(n6)N)F)F)F
CACTVS 3.385	Nc1nc2cc(CN3C(=O)c4cc(F)ccc4[C]35CCN(Cc6ccc(F)cc6)C5=O)[nH]c2cc1F
CACTVS 3.385	Nc1nc2cc(CN3C(=O)c4cc(F)ccc4[C@]35CCN(Cc6ccc(F)cc6)C5=O)[nH]c2cc1F

Name:

(3~{S})-2-[(5-azanyl-6-fluoranyl-1~{H}-pyrrolo[3,2-b]pyridin-2-yl)methyl]-6-fluoranyl-1'-[(4-fluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione

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).