BioLiP

PDB

BioLiP

PDB CCD ID:

A1AOX

Number of entries in BioLiP:

Chemical formula:

C32 H32 N2 O3

InChI:

InChI=1S/C32H32N2O3/c1-3-21-14-15-24-25(16-17-33-20(2)35)31(34-27(24)18-21)29(23-12-8-5-9-13-23)30-28(36)19-26(32(30)37)22-10-6-4-7-11-22/h4-15,18,26,29,34,37H,3,16-17,19H2,1-2H3,(H,33,35)/t26-,29-/m1/s1

InChIKey:

SJYIALVXBLPOFM-GGXMVOPNSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1ccc2c(CCNC(C)=O)c([nH]c2c1)[CH](c3ccccc3)C4=C(O)[CH](CC4=O)c5ccccc5
ACDLabs 12.01	CC(=O)NCCc1c2ccc(cc2[NH]c1C(c1ccccc1)C1=C(O)C(CC1=O)c1ccccc1)CC
CACTVS 3.385	CCc1ccc2c(CCNC(C)=O)c([nH]c2c1)[C@H](c3ccccc3)C4=C(O)[C@H](CC4=O)c5ccccc5
OpenEye OEToolkits 2.0.7	CCc1ccc2c(c1)[nH]c(c2CCNC(=O)C)C(c3ccccc3)C4=C(C(CC4=O)c5ccccc5)O
OpenEye OEToolkits 2.0.7	CCc1ccc2c(c1)[nH]c(c2CCNC(=O)C)[C@H](c3ccccc3)C4=C([C@H](CC4=O)c5ccccc5)O

Name:

N-(2-{6-ethyl-2-[(R)-[(3R)-2-hydroxy-5-oxo-3-phenylcyclopent-1-en-1-yl](phenyl)methyl]-1H-indol-3-yl}ethyl)acetamide

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).