BioLiP

PDB

BioLiP

PDB CCD ID:

A1LXV

Number of entries in BioLiP:

Chemical formula:

C46 H55 N7 O7 S

InChI:

InChI=1S/C46H55N7O7S/c1-33-43(41(49(4)47-33)32-60-36-19-17-35(18-20-36)51-22-24-52(25-23-51)61(56,57)48(2)3)40-14-8-13-38-39(15-9-29-59-42-16-7-11-34-10-5-6-12-37(34)42)45(46(54)55)53(44(38)40)26-21-50-27-30-58-31-28-50/h5-8,10-14,16-20H,9,15,21-32H2,1-4H3,(H,54,55)

InChIKey:

XMVAWGSQPHFXKU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(c(n(n1)C)COc2ccc(cc2)N3CCN(CC3)S(=O)(=O)N(C)C)c4cccc5c4n(c(c5CCCOc6cccc7c6cccc7)C(=O)O)CCN8CCOCC8
CACTVS 3.385	CN(C)[S](=O)(=O)N1CCN(CC1)c2ccc(OCc3n(C)nc(C)c3c4cccc5c(CCCOc6cccc7ccccc67)c(n(CCN8CCOCC8)c45)C(O)=O)cc2

Name:

A-1210477;
1668553-26-1

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).