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BioLiP

PDB CCD ID: 6AL
Number of entries in BioLiP: 4
Chemical formula: C33 H32 Cl2 N4 O4
InChI: InChI=1S/C33H32Cl2N4O4/c1-17-14-23(15-18(2)29(17)35)43-13-7-10-24-25-11-12-26(34)28(27-19(3)38-39(5)20(27)4)30(25)37-31(24)32(40)36-22-9-6-8-21(16-22)33(41)42/h6,8-9,11-12,14-16,37H,7,10,13H2,1-5H3,(H,36,40)(H,41,42)
InChIKey: ODMWLLDLJAHWIY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1nc(C)c(c1C)c2c(Cl)ccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c([nH]c23)C(=O)Nc5cccc(c5)C(O)=O
OpenEye OEToolkits 2.0.4Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c(c3[nH]c2C(=O)Nc4cccc(c4)C(=O)O)c5c(nn(c5C)C)C)Cl
ACDLabs 12.01c5cc(C(O)=O)cc(NC(c3c(CCCOc1cc(C)c(c(C)c1)Cl)c2ccc(Cl)c(c2n3)c4c(C)n(C)nc4C)=O)c5
Name:3-({6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-indole-2-carbonyl}amino)benzoic acid
ChEMBL: CHEMBL4082389
ZINC: ZINC000584904755
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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