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BioLiP

PDB CCD ID: VGC
Number of entries in BioLiP: 1
Chemical formula: C20 H21 N O2 S
InChI: InChI=1S/C20H21NO2S/c1-21-15-12-16(20(22)23)24-19(15)17(13-8-4-2-5-9-13)18(21)14-10-6-3-7-11-14/h3,6-7,10-13H,2,4-5,8-9H2,1H3,(H,22,23)
InChIKey: BNIGSPMLDODEAJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)c1sc2c(c(n(c2c1)C)c3ccccc3)C4CCCCC4
CACTVS 3.352Cn1c2cc(sc2c(C3CCCCC3)c1c4ccccc4)C(O)=O
OpenEye OEToolkits 1.6.1Cn1c2cc(sc2c(c1c3ccccc3)C4CCCCC4)C(=O)O
Name:6-CYCLOHEXYL-4-METHYL-5-PHENYL-4H-THIENO[3,2-B]PYRROLE-2-CARBOXYLIC ACID
ChEMBL: CHEMBL1236660
ZINC: ZINC000038317700
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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