BioLiP

PDB

BioLiP

PDB CCD ID:

52V

Number of entries in BioLiP:

Chemical formula:

C24 H26 N4 O

InChI:

InChI=1S/C24H26N4O/c1-14(9-10-21-17(4)27-24(26)28-23(21)25)18-11-19(13-20(12-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,11-14H,1-5H3,(H4,25,26,27,28)/t14-/m1/s1

InChIKey:

XZXVRKHUCSXVBM-CQSZACIVSA-N

SMILES:

Software	SMILES
CACTVS 3.341	COc1cc(cc(c1)c2c(C)cccc2C)[CH](C)C#Cc3c(C)nc(N)nc3N
CACTVS 3.341	COc1cc(cc(c1)c2c(C)cccc2C)[C@H](C)C#Cc3c(C)nc(N)nc3N
ACDLabs 10.04	C(#CC(c2cc(c1c(cccc1C)C)cc(OC)c2)C)c3c(nc(nc3C)N)N
OpenEye OEToolkits 1.5.0	Cc1cccc(c1c2cc(cc(c2)OC)C(C)C#Cc3c(nc(nc3N)N)C)C
OpenEye OEToolkits 1.5.0	Cc1cccc(c1c2cc(cc(c2)OC)[C@H](C)C#Cc3c(nc(nc3N)N)C)C

Name:

5-[(3S)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

ChEMBL:

CHEMBL576976

ZINC:

ZINC000040860443

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).