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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: 095
Number of entries in BioLiP: 1
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:
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc2c(c1)C3(CC(NC3)C(=O)OC4CCOCC4)C(=O)N2
OpenEye OEToolkits 1.7.2c1ccc2c(c1)[C@]3(C[C@@H](NC3)C(=O)OC4CCOCC4)C(=O)N2
CACTVS 3.370O=C(OC1CCOCC1)[CH]2C[C]3(CN2)C(=O)Nc4ccccc34
CACTVS 3.370O=C(OC1CCOCC1)[C@H]2C[C@]3(CN2)C(=O)Nc4ccccc34
ACDLabs 12.01O=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, Peter L 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).
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