BioLiP

PDB

BioLiP

PDB CCD ID:

8QP

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCc1cccc2c1[nH]c3c2CCOC3(CC)CC(=O)O
CACTVS 3.385	CCc1cccc2c3CCO[C](CC)(CC(O)=O)c3[nH]c12
ACDLabs 12.01	c1(CC)c3c(ccc1)c2CCOC(CC(=O)O)(CC)c2n3
OpenEye OEToolkits 2.0.6	CCc1cccc2c1[nH]c3c2CCO[C@@]3(CC)CC(=O)O
CACTVS 3.385	CCc1cccc2c3CCO[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, Lydia 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).