BioLiP

PDB

BioLiP

PDB CCD ID:

09A

Number of entries in BioLiP:

Chemical formula:

C19 H18 N2 O3

InChI:

InChI=1S/C19H18N2O3/c22-17(24-11-13-6-2-1-3-7-13)16-10-19(12-20-16)14-8-4-5-9-15(14)21-18(19)23/h1-9,16,20H,10-12H2,(H,21,23)/t16-,19-/m1/s1

InChIKey:

WDDNNMQSTPFSMZ-VQIMIIECSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	c1ccc(cc1)COC(=O)[C@H]2C[C@@]3(CN2)c4ccccc4NC3=O
ACDLabs 12.01	O=C(OCc1ccccc1)C4NCC2(c3c(NC2=O)cccc3)C4
CACTVS 3.370	O=C(OCc1ccccc1)[C@H]2C[C@]3(CN2)C(=O)Nc4ccccc34
CACTVS 3.370	O=C(OCc1ccccc1)[CH]2C[C]3(CN2)C(=O)Nc4ccccc34
OpenEye OEToolkits 1.7.2	c1ccc(cc1)COC(=O)C2CC3(CN2)c4ccccc4NC3=O

Name:

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

ChEMBL:

CHEMBL2181979

ZINC:

ZINC000095579894

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).