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BioLiP

PDB CCD ID: 8QP
Number of entries in BioLiP: 2
Chemical formula: C17 H21 N O3
InChI: InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)/t17-/m0/s1
InChIKey: NNYBQONXHNTVIJ-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCc1cccc2c1[nH]c3c2CCOC3(CC)CC(=O)O
CACTVS 3.385CCc1cccc2c3CCO[C](CC)(CC(O)=O)c3[nH]c12
ACDLabs 12.01c1(CC)c3c(ccc1)c2CCOC(CC(=O)O)(CC)c2n3
OpenEye OEToolkits 2.0.6CCc1cccc2c1[nH]c3c2CCO[C@@]3(CC)CC(=O)O
CACTVS 3.385CCc1cccc2c3CCO[C@@](CC)(CC(O)=O)c3[nH]c12
Name:[(1S)-1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid;
(S)-Etodolac
ChEMBL: CHEMBL1315939
ZINC: ZINC000000057313
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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