BioLiP

PDB

BioLiP

PDB CCD ID:

11D

Number of entries in BioLiP:

Chemical formula:

C23 H34 N2 O4 S

InChI:

InChI=1S/C23H34N2O4S/c1-25(2)21-15-11-14-20-19(21)13-12-16-22(20)30(28,29)24-18-10-8-6-4-3-5-7-9-17-23(26)27/h11-16,24H,3-10,17-18H2,1-2H3,(H,26,27)

InChIKey:

CEPGVMDMVJGHFQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)CCCCCCCCCCNS(=O)(=O)c2cccc1c(cccc12)N(C)C
OpenEye OEToolkits 1.7.0	CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCCCC(=O)O
CACTVS 3.370	CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCCCC(O)=O

Name:

11-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)undecanoic acid;
11-(Dansylamino)undecanoic acid

ZINC:

ZINC000014982711

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).