BioLiP

PDB

BioLiP

PDB CCD ID:

J53

Number of entries in BioLiP:

Chemical formula:

C33 H43 N O4

InChI:

InChI=1S/C33H43NO4/c1-3-5-12-38-30-11-6-22(16-26(4-2)32(36)37)17-28(30)21-34-31(35)27-7-9-29(10-8-27)33-18-23-13-24(19-33)15-25(14-23)20-33/h6-11,17,23-26H,3-5,12-16,18-21H2,1-2H3,(H,34,35)(H,36,37)/t23-,24+,25-,26-,33-/m0/s1

InChIKey:

DEFUFGZNKMSDHW-KVJCSQNRSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CCCCOc1ccc(C[CH](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2)C34CC5CC(CC(C5)C3)C4
CACTVS 3.370	CCCCOc1ccc(C[C@H](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2)C34CC5CC(CC(C5)C3)C4
ACDLabs 12.01	O=C(O)C(CC)Cc1cc(c(OCCCC)cc1)CNC(=O)c2ccc(cc2)C35CC4CC(CC(C3)C4)C5
OpenEye OEToolkits 1.7.6	CCCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C34CC5CC(C3)CC(C5)C4)C[C@H](CC)C(=O)O
OpenEye OEToolkits 1.7.6	CCCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C34CC5CC(C3)CC(C5)C4)CC(CC)C(=O)O

Name:

(2S)-2-{4-butoxy-3-[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]benzoyl}amino)methyl]benzyl}butanoic 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).