BioLiP

PDB

BioLiP

PDB CCD ID:

D40

Number of entries in BioLiP:

Chemical formula:

C22 H24 N2 O3

InChI:

InChI=1S/C22H24N2O3/c1-21(2,3)27-20(26)24-14-13-22(18(24)15-9-5-4-6-10-15)16-11-7-8-12-17(16)23-19(22)25/h4-12,18H,13-14H2,1-3H3,(H,23,25)/t18-,22-/m0/s1

InChIKey:

FXVLEOBGAHQNAI-AVRDEDQJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)OC(=O)N1CCC2(C1c3ccccc3)c4ccccc4NC2=O
CACTVS 3.385	CC(C)(C)OC(=O)N1CC[C]2([CH]1c3ccccc3)C(=O)Nc4ccccc24
OpenEye OEToolkits 2.0.7	CC(C)(C)OC(=O)N1CC[C@@]2([C@@H]1c3ccccc3)c4ccccc4NC2=O
CACTVS 3.385	CC(C)(C)OC(=O)N1CC[C@]2([C@@H]1c3ccccc3)C(=O)Nc4ccccc24

Name:

~{tert}-butyl (2'~{S},3~{S})-2-oxidanylidene-2'-phenyl-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate

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).