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BioLiP

PDB CCD ID: 6Y7
Number of entries in BioLiP: 1
Chemical formula: C23 H18 Cl F2 N3 O2 S
InChI: InChI=1S/C23H18ClF2N3O2S/c1-2-28-11-13(10-27-28)29-20(12-6-7-12)22(15-8-9-16(24)19(26)21(15)29)32-17-5-3-4-14(18(17)25)23(30)31/h3-5,8-12H,2,6-7H2,1H3,(H,30,31)
InChIKey: BQMMCRXYIIKAOB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCn1cc(cn1)n2c(C3CC3)c(Sc4cccc(C(O)=O)c4F)c5ccc(Cl)c(F)c25
OpenEye OEToolkits 2.0.5CCn1cc(cn1)n2c3c(ccc(c3F)Cl)c(c2C4CC4)Sc5cccc(c5F)C(=O)O
Name:3-[6-chloranyl-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoranyl-indol-3-yl]sulfanyl-2-fluoranyl-benzoic acid
ChEMBL: CHEMBL4642052
ZINC: ZINC000584904910
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)(download the PDF file).
  • 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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