BioLiP

PDB

BioLiP

PDB CCD ID:

092

Number of entries in BioLiP:

Chemical formula:

C13 H14 N2 O3

InChI:

InChI=1S/C13H14N2O3/c1-18-11(16)10-6-13(7-14-10)8-4-2-3-5-9(8)15-12(13)17/h2-5,10,14H,6-7H2,1H3,(H,15,17)/t10-,13-/m1/s1

InChIKey:

WBRZAMFFUKWSQR-ZWNOBZJWSA-N

SMILES:

Software	SMILES
CACTVS 3.370	COC(=O)[CH]1C[C]2(CN1)C(=O)Nc3ccccc23
ACDLabs 12.01	O=C(OC)C3NCC1(c2c(NC1=O)cccc2)C3
OpenEye OEToolkits 1.7.2	COC(=O)C1CC2(CN1)c3ccccc3NC2=O
OpenEye OEToolkits 1.7.2	COC(=O)[C@H]1C[C@@]2(CN1)c3ccccc3NC2=O
CACTVS 3.370	COC(=O)[C@H]1C[C@]2(CN1)C(=O)Nc3ccccc23

Name:

methyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate

ChEMBL:

CHEMBL2181997

ZINC:

ZINC000095580315

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).