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BioLiP

PDB CCD ID: G3S
Number of entries in BioLiP: 2
Chemical formula: C22 H23 N O4 S
InChI: InChI=1S/C22H23NO4S/c1-2-3-4-12-23-19-10-9-17(14-18(19)20(24)21(23)25)28-13-11-15-5-7-16(8-6-15)22(26)27/h5-10,14H,2-4,11-13H2,1H3,(H,26,27)
InChIKey: GQIBDPIOEBGNHW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCN1C(=O)C(=O)c2cc(SCCc3ccc(cc3)C(O)=O)ccc12
ACDLabs 12.01C(c1ccc(C(O)=O)cc1)CSc3ccc2c(C(C(=O)N2CCCCC)=O)c3
OpenEye OEToolkits 2.0.6CCCCCN1c2ccc(cc2C(=O)C1=O)SCCc3ccc(cc3)C(=O)O
Name:4-{2-[(2,3-dioxo-1-pentyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]ethyl}benzoic acid
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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