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BioLiP

PDB CCD ID: 49C
Number of entries in BioLiP: 1
Chemical formula: C19 H15 Cl O3 S
InChI: InChI=1S/C19H15ClO3S/c20-14-7-3-4-8-16(14)24-17-15(21)11-19(23-18(17)22)10-9-12-5-1-2-6-13(12)19/h1-8,21H,9-11H2/t19-/m1/s1
InChIKey: RBPDUTMGGGWCRQ-LJQANCHMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)CCC23CC(=C(C(=O)O3)Sc4ccccc4Cl)O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)CC[C@@]23CC(=C(C(=O)O3)Sc4ccccc4Cl)O
CACTVS 3.385OC1=C(Sc2ccccc2Cl)C(=O)O[C@]3(CCc4ccccc34)C1
CACTVS 3.385OC1=C(Sc2ccccc2Cl)C(=O)O[C]3(CCc4ccccc34)C1
ACDLabs 12.01Clc4ccccc4SC1=C(O)CC3(OC1=O)c2ccccc2CC3
Name:(1R)-5'-[(2-chlorophenyl)sulfanyl]-4'-hydroxy-2,3-dihydrospiro[indene-1,2'-pyran]-6'(3'H)-one
ZINC: ZINC000219048327
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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