BioLiP

PDB

BioLiP

PDB CCD ID:

H74

Number of entries in BioLiP:

Chemical formula:

C25 H27 N3 O4 S

InChI:

InChI=1S/C25H27N3O4S/c1-2-22(29)27-18-8-6-7-17(15-18)23(32-14-13-28-11-4-3-5-12-28)21-16-20-24(33-21)19(25(30)31)9-10-26-20/h2,6-10,15-16,23H,1,3-5,11-14H2,(H,27,29)(H,30,31)/t23-/m1/s1

InChIKey:

GFSKHNOSSPZNTP-HSZRJFAPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C=CC(=O)Nc1cccc(c1)[C@H](c2cc3c(s2)c(ccn3)C(=O)O)OCCN4CCCCC4
CACTVS 3.385	OC(=O)c1ccnc2cc(sc12)[C@H](OCCN3CCCCC3)c4cccc(NC(=O)C=C)c4
OpenEye OEToolkits 2.0.6	C=CC(=O)Nc1cccc(c1)C(c2cc3c(s2)c(ccn3)C(=O)O)OCCN4CCCCC4
CACTVS 3.385	OC(=O)c1ccnc2cc(sc12)[CH](OCCN3CCCCC3)c4cccc(NC(=O)C=C)c4
ACDLabs 12.01	[C@H](C(=O)Nc4cccc(C(c2cc1c(c(C(=O)O)ccn1)s2)OCCN3CCCCC3)c4)=C

Name:

2-{(R)-[3-(acryloylamino)phenyl][2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid

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).