BioLiP

PDB

BioLiP

PDB CCD ID:

C0M

Number of entries in BioLiP:

Chemical formula:

C27 H28 N4 O2 S

InChI:

InChI=1S/C27H28N4O2S/c28-17-23-21-11-16-31(25(32)12-15-30-13-4-1-5-14-30)18-24(21)34-27(23)29-26(33)22-10-6-8-19-7-2-3-9-20(19)22/h2-3,6-10H,1,4-5,11-16,18H2,(H,29,33)

InChIKey:

PRZGSWGFNRYBIP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)cccc2C(=O)Nc3c(c4c(s3)CN(CC4)C(=O)CCN5CCCCC5)C#N
ACDLabs 10.04	O=C(N4CCc1c(sc(c1C#N)NC(=O)c3c2ccccc2ccc3)C4)CCN5CCCCC5
CACTVS 3.341	O=C(CCN1CCCCC1)N2CCc3c(C2)sc(NC(=O)c4cccc5ccccc45)c3C#N

Name:

N-{3-CYANO-6-[3-(1-PIPERIDINYL)PROPANOYL]-4,5,6,7-TETRAHYDROTHIENO[2,3-C]PYRIDIN-2-YL}1-NAPHTHALENECARBOXAMIDE

ChEMBL:

CHEMBL232599

ZINC:

ZINC000016052262

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).