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BioLiP

PDB CCD ID: XB0
Number of entries in BioLiP: 1
Chemical formula: C20 H21 N O3
InChI: InChI=1S/C20H21NO3/c1-12(2)15-10-7-11-16-17(15)21-18(20(22)23)19(16)24-13(3)14-8-5-4-6-9-14/h4-13,21H,1-3H3,(H,22,23)/t13-/m0/s1
InChIKey: RUGCETAGWUDNRQ-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H](c1ccccc1)Oc2c3cccc(c3[nH]c2C(=O)O)C(C)C
OpenEye OEToolkits 2.0.7CC(C)c1cccc2c1[nH]c(c2OC(C)c3ccccc3)C(=O)O
CACTVS 3.385CC(C)c1cccc2c1[nH]c(C(O)=O)c2O[C@@H](C)c3ccccc3
CACTVS 3.385CC(C)c1cccc2c1[nH]c(C(O)=O)c2O[CH](C)c3ccccc3
Name:3-[(1~{S})-1-phenylethoxy]-7-propan-2-yl-1~{H}-indole-2-carboxylic 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)(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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