BioLiP

PDB

BioLiP

PDB CCD ID:

2D6

Number of entries in BioLiP:

Chemical formula:

C24 H24 N4 O3 S

InChI:

InChI=1S/C24H24N4O3S/c25-15-16-5-9-18(10-6-16)31-19-11-7-17(8-12-19)26-22(29)13-14-32-24-27-21-4-2-1-3-20(21)23(30)28-24/h1-6,9-10,17,19H,7-8,11-14H2,(H,26,29)(H,27,28,30)/t17-,19-

InChIKey:

MCMCBDOVNWSRNM-UAPYVXQJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C(CCSC1=Nc2ccccc2C(=O)N1)N[CH]3CC[CH](CC3)Oc4ccc(cc4)C#N
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)C(=O)NC(=N2)SCCC(=O)NC3CCC(CC3)Oc4ccc(cc4)C#N
ACDLabs 12.01	N#Cc4ccc(OC3CCC(NC(=O)CCSC2=Nc1c(cccc1)C(=O)N2)CC3)cc4
CACTVS 3.385	O=C(CCSC1=Nc2ccccc2C(=O)N1)N[C@@H]3CC[C@H](CC3)Oc4ccc(cc4)C#N

Name:

N-[trans-4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]propanamide

ChEMBL:

CHEMBL3110100

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).