BioLiP

PDB

BioLiP

PDB CCD ID:

H66

Number of entries in BioLiP:

Chemical formula:

C21 H31 N5 O S2

InChI:

InChI=1S/C21H31N5OS2/c1-2-14-6-7-15-16(12-14)29-20-18(15)19(22)24-21(25-20)28-13-17(27)23-8-11-26-9-4-3-5-10-26/h14H,2-13H2,1H3,(H,23,27)(H2,22,24,25)/t14-/m0/s1

InChIKey:

CUJZAMRWOQMHTO-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC1CCc2c(sc3c2c(nc(n3)SCC(=O)NCCN4CCCCC4)N)C1
CACTVS 3.385	CC[CH]1CCc2c(C1)sc3nc(SCC(=O)NCCN4CCCCC4)nc(N)c23
CACTVS 3.385	CC[C@H]1CCc2c(C1)sc3nc(SCC(=O)NCCN4CCCCC4)nc(N)c23
ACDLabs 12.01	Nc2nc(SCC(NCCN1CCCCC1)=O)nc4c2c3CCC(Cc3s4)CC
OpenEye OEToolkits 2.0.7	CC[C@H]1CCc2c(sc3c2c(nc(n3)SCC(=O)NCCN4CCCCC4)N)C1

Name:

2-{[(7S)-4-amino-7-ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-[2-(piperidin-1-yl)ethyl]acetamide

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).