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BioLiP

PDB CCD ID: A1H19
Number of entries in BioLiP: 1
Chemical formula: C29 H33 N3 O3
InChI: InChI=1S/C29H33N3O3/c1-6-32(7-2)17-19-8-11-27(35-5)25(14-19)26-16-24-21(12-13-30-28(24)31-26)20-9-10-22(29(33)34)23(15-20)18(3)4/h8-16,18H,6-7,17H2,1-5H3,(H,30,31)(H,33,34)
InChIKey: XKLPRHHLSQBUIC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN(CC)Cc1ccc(c(c1)c2cc3c(ccnc3[nH]2)c4ccc(c(c4)C(C)C)C(=O)O)OC
CACTVS 3.385CCN(CC)Cc1ccc(OC)c(c1)c2[nH]c3nccc(c4ccc(C(O)=O)c(c4)C(C)C)c3c2
Name:4-[2-[5-(diethylaminomethyl)-2-methoxy-phenyl]-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yl-benzoic 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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