BioLiP

PDB

BioLiP

PDB CCD ID:

I79

Number of entries in BioLiP:

Chemical formula:

C26 H22 Cl N3 O2 S

InChI:

InChI=1S/C26H22ClN3O2S/c1-14-23(22-10-18(27)3-5-25(22)33-14)13-30-12-17(9-26(31)32)21-4-2-15(8-24(21)30)16-6-19(28)11-20(29)7-16/h2-8,10-12H,9,13,28-29H2,1H3,(H,31,32)

InChIKey:

PFDAXQGFXBAMGF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Cc1sc2ccc(Cl)cc2c1Cn3cc(CC(O)=O)c4ccc(cc34)c5cc(N)cc(N)c5
OpenEye OEToolkits 1.7.2	Cc1c(c2cc(ccc2s1)Cl)Cn3cc(c4c3cc(cc4)c5cc(cc(c5)N)N)CC(=O)O
ACDLabs 12.01	O=C(O)Cc3c2ccc(c1cc(N)cc(N)c1)cc2n(c3)Cc4c5cc(Cl)ccc5sc4C

Name:

{1-[(5-chloro-2-methyl-1-benzothiophen-3-yl)methyl]-6-(3,5-diaminophenyl)-1H-indol-3-yl}acetic acid

ZINC:

ZINC000098209017

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).