BioLiP

PDB

BioLiP

PDB CCD ID:

095

Number of entries in BioLiP:

Chemical formula:

C17 H20 N2 O4

InChI:

InChI=1S/C17H20N2O4/c20-15(23-11-5-7-22-8-6-11)14-9-17(10-18-14)12-3-1-2-4-13(12)19-16(17)21/h1-4,11,14,18H,5-10H2,(H,19,21)/t14-,17-/m1/s1

InChIKey:

HIOAPSYSJQPIRC-RHSMWYFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	c1ccc2c(c1)C3(CC(NC3)C(=O)OC4CCOCC4)C(=O)N2
OpenEye OEToolkits 1.7.2	c1ccc2c(c1)[C@]3(C[C@@H](NC3)C(=O)OC4CCOCC4)C(=O)N2
CACTVS 3.370	O=C(OC1CCOCC1)[CH]2C[C]3(CN2)C(=O)Nc4ccccc34
CACTVS 3.370	O=C(OC1CCOCC1)[C@H]2C[C@]3(CN2)C(=O)Nc4ccccc34
ACDLabs 12.01	O=C(OC1CCOCC1)C4NCC3(c2ccccc2NC3=O)C4

Name:

tetrahydro-2H-pyran-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate

ChEMBL:

CHEMBL2181998

ZINC:

ZINC000095577682

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).