BioLiP

PDB

BioLiP

PDB CCD ID:

A1H19

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCN(CC)Cc1ccc(c(c1)c2cc3c(ccnc3[nH]2)c4ccc(c(c4)C(C)C)C(=O)O)OC
CACTVS 3.385	CCN(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, 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).