BioLiP

PDB

BioLiP

PDB CCD ID:

A1H8B

Number of entries in BioLiP:

Chemical formula:

C26 H21 F2 N5 O2

InChI:

InChI=1S/C26H21F2N5O2/c27-16-3-1-15(2-4-16)13-32-10-9-26(25(32)35)20-6-5-17(28)11-19(20)24(34)33(26)14-18-12-22-21(30-18)7-8-23(29)31-22/h1-8,11-12,30H,9-10,13-14H2,(H2,29,31)/t26-/m0/s1

InChIKey:

TWPCXFCEZJPTDU-SANMLTNESA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1ccc2[nH]c(CN3C(=O)c4cc(F)ccc4[C@]35CCN(Cc6ccc(F)cc6)C5=O)cc2n1
CACTVS 3.385	Nc1ccc2[nH]c(CN3C(=O)c4cc(F)ccc4[C]35CCN(Cc6ccc(F)cc6)C5=O)cc2n1
OpenEye OEToolkits 2.0.7	c1cc(ccc1CN2CCC3(C2=O)c4ccc(cc4C(=O)N3Cc5cc6c([nH]5)ccc(n6)N)F)F
OpenEye OEToolkits 2.0.7	c1cc(ccc1CN2CC[C@@]3(C2=O)c4ccc(cc4C(=O)N3Cc5cc6c([nH]5)ccc(n6)N)F)F

Name:

(3~{S})-2-[(5-azanyl-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).