BioLiP

PDB

BioLiP

PDB CCD ID:

W06

Number of entries in BioLiP:

Chemical formula:

C17 H11 F11 N2 O3

InChI:

InChI=1S/C17H11F11N2O3/c18-13(19,14(20,21)15(22,23)16(24,25)17(26,27)28)12(33)30-10(11(31)32)5-7-6-29-9-4-2-1-3-8(7)9/h1-4,6,10,29H,5H2,(H,30,33)(H,31,32)/t10-/m0/s1

InChIKey:

HOHTXGBLBJYLPP-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
CACTVS 3.385	OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
CACTVS 3.385	OC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
OpenEye OEToolkits 2.0.4	c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)NC(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F

Name:

(2~{S})-3-(1~{H}-indol-3-yl)-2-[2,2,3,3,4,4,5,5,6,6,6-undecakis(fluoranyl)hexanoylamino]propanoic acid

ZINC:

ZINC000584905736

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).