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BioLiP

PDB CCD ID: NL3
Number of entries in BioLiP: 1
Chemical formula: C21 H14 Cl N3 O2 S
InChI: InChI=1S/C21H14ClN3O2S/c22-16-3-1-2-14-9-19(28-20(14)16)13-5-4-12-6-7-25(18(12)8-13)11-15-10-17(21(26)27)24-23-15/h1-10H,11H2,(H,23,24)(H,26,27)
InChIKey: YGJVVGJDTMKYJP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2cc(sc2c(c1)Cl)c3ccc4ccn(c4c3)Cc5cc([nH]n5)C(=O)O
CACTVS 3.385OC(=O)c1[nH]nc(Cn2ccc3ccc(cc23)c4sc5c(Cl)cccc5c4)c1
ACDLabs 12.01O=C(O)c1cc(n[NH]1)Cn1ccc2ccc(cc21)c1cc2cccc(Cl)c2s1
Name:3-{[6-(7-chloro-1-benzothiophen-2-yl)-1H-indol-1-yl]methyl}-1H-pyrazole-5-carboxylic 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)(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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