BioLiP

PDB

BioLiP

PDB CCD ID:

A1EVQ

Number of entries in BioLiP:

Chemical formula:

C27 H33 N3 O4

InChI:

InChI=1S/C27H33N3O4/c1-3-34-24-15-21(23(14-18(24)2)19-4-5-19)16-29-12-10-27(11-13-29)17-30(26(33)28-27)22-8-6-20(7-9-22)25(31)32/h6-9,14-15,19H,3-5,10-13,16-17H2,1-2H3,(H,28,33)(H,31,32)

InChIKey:

WERPJWHERZIQSB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOc1cc(CN2CCC3(CC2)CN(C(=O)N3)c4ccc(cc4)C(O)=O)c(cc1C)C5CC5
OpenEye OEToolkits 2.0.7	CCOc1cc(c(cc1C)C2CC2)CN3CCC4(CC3)CN(C(=O)N4)c5ccc(cc5)C(=O)O

Name:

4-[8-[(2-cyclopropyl-5-ethoxy-4-methyl-phenyl)methyl]-2-oxidanylidene-1,3,8-triazaspiro[4.5]decan-3-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).