BioLiP

PDB

BioLiP

PDB CCD ID:

1C8

Number of entries in BioLiP:

Chemical formula:

C20 H23 N7 O S

InChI:

InChI=1S/C20H23N7OS/c1-3-15-19(28)25(2)16-10-22-20(24-18(16)27(15)13-6-4-5-7-13)26-9-8-21-17(26)14-11-29-12-23-14/h8-13,15H,3-7H2,1-2H3/t15-/m1/s1

InChIKey:

HGHXLCCYGNWFLX-OAHLLOKOSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CC[CH]1N(C2CCCC2)c3nc(ncc3N(C)C1=O)n4ccnc4c5cscn5
CACTVS 3.370	CC[C@H]1N(C2CCCC2)c3nc(ncc3N(C)C1=O)n4ccnc4c5cscn5
OpenEye OEToolkits 1.7.6	CCC1C(=O)N(c2cnc(nc2N1C3CCCC3)n4ccnc4c5cscn5)C
OpenEye OEToolkits 1.7.6	CC[C@@H]1C(=O)N(c2cnc(nc2N1C3CCCC3)n4ccnc4c5cscn5)C
ACDLabs 12.01	O=C5N(c1c(nc(nc1)n2ccnc2c3ncsc3)N(C4CCCC4)C5CC)C

Name:

(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-[2-(1,3-thiazol-4-yl)-1H-imidazol-1-yl]-7,8-dihydropteridin-6(5H)-one

ZINC:

ZINC000095921025

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).