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BioLiP

PDB CCD ID: ZQV
Number of entries in BioLiP: 4
Chemical formula: C28 H25 Cl N4 O4
InChI: InChI=1S/C28H25ClN4O4/c1-15-3-12-21(13-22(15)27(35)36)37-28-31-24-14-23(29)25(32-26(24)33-28)19-6-4-17(5-7-19)18-8-10-20(11-9-18)30-16(2)34/h3-8,12-14,20H,9-11H2,1-2H3,(H,30,34)(H,35,36)(H,31,32,33)/t20-/m0/s1
InChIKey: DYYYOJWTTPYOIK-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)N[CH]1CCC(=CC1)c2ccc(cc2)c3nc4nc([nH]c4cc3Cl)Oc5ccc(C)c(c5)C(O)=O
ACDLabs 12.01CC(=O)NC1CC=C(CC1)c1ccc(cc1)c1nc2nc(Oc3cc(C(=O)O)c(C)cc3)[NH]c2cc1Cl
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)O)Oc2[nH]c3cc(c(nc3n2)c4ccc(cc4)C5=CCC(CC5)NC(=O)C)Cl
CACTVS 3.385CC(=O)N[C@@H]1CCC(=CC1)c2ccc(cc2)c3nc4nc([nH]c4cc3Cl)Oc5ccc(C)c(c5)C(O)=O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)O)Oc2[nH]c3cc(c(nc3n2)c4ccc(cc4)C5=CC[C@@H](CC5)NC(=O)C)Cl
Name:5-({5-[(4'R)-4'-acetamido-2',3',4',5'-tetrahydro[1,1'-biphenyl]-4-yl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl}oxy)-2-methylbenzoic 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).
  • 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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