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BioLiP

PDB CCD ID: D1Q
Number of entries in BioLiP: 1
Chemical formula: C26 H27 Cl N4 O4 S
InChI: InChI=1S/C26H27ClN4O4S/c1-15(2)31-12-11-20-22(14-31)36-25(30-20)24(33)29-21-13-17(26(34)35)4-3-16(21)5-10-23(32)28-19-8-6-18(27)7-9-19/h3-4,6-9,13,15H,5,10-12,14H2,1-2H3,(H,28,32)(H,29,33)(H,34,35)
InChIKey: FQNIFNHOEQFSHE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(C)[N@@]1CCc2c(sc(n2)C(=O)Nc3cc(ccc3CCC(=O)Nc4ccc(cc4)Cl)C(=O)O)C1
ACDLabs 12.01Clc1ccc(cc1)NC(=O)CCc2ccc(C(=O)O)cc2NC(=O)c3nc4c(s3)CN(CC4)C(C)C
OpenEye OEToolkits 1.7.2CC(C)N1CCc2c(sc(n2)C(=O)Nc3cc(ccc3CCC(=O)Nc4ccc(cc4)Cl)C(=O)O)C1
CACTVS 3.370CC(C)N1CCc2nc(sc2C1)C(=O)Nc3cc(ccc3CCC(=O)Nc4ccc(Cl)cc4)C(O)=O
Name:4-{3-[(4-chlorophenyl)amino]-3-oxopropyl}-3-({[5-(propan-2-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]carbonyl}amino)benzoic acid
ChEMBL: CHEMBL1923888
ZINC: ZINC000043200606
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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