BioLiP

PDB

BioLiP

PDB CCD ID:

K4U

Number of entries in BioLiP:

Chemical formula:

C21 H26 N8 O S

InChI:

InChI=1S/C21H26N8OS/c30-20(28-21-26-16(12-31-21)11-29-6-2-1-3-7-29)18-19(25-15-8-22-13-23-9-15)24-10-17(27-18)14-4-5-14/h8-10,13-14,16H,1-7,11-12H2,(H,24,25)(H,26,28,30)/t16-/m0/s1

InChIKey:

RVFOVHQBLJSLSX-INIZCTEOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C(NC1=N[CH](CS1)CN2CCCCC2)c3nc(cnc3Nc4cncnc4)C5CC5
OpenEye OEToolkits 2.0.7	c1c(cncn1)Nc2c(nc(cn2)C3CC3)C(=O)NC4=NC(CS4)CN5CCCCC5
CACTVS 3.385	O=C(NC1=N[C@H](CS1)CN2CCCCC2)c3nc(cnc3Nc4cncnc4)C5CC5
ACDLabs 12.01	O=C(NC1=NC(CN2CCCCC2)CS1)c1nc(cnc1Nc1cncnc1)C1CC1

Name:

6-cyclopropyl-N-{(4S)-4-[(piperidin-1-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl}-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxamide

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).