BioLiP

PDB

BioLiP

PDB CCD ID:

CFJ

Number of entries in BioLiP:

Chemical formula:

C25 H26 Cl N5 O4

InChI:

InChI=1S/C25H26ClN5O4/c1-4-30-21-9-8-17(12-19(21)24(34)31(5-2)25(30)35)28-22(32)10-15(3)11-23(33)29-18-7-6-16(14-27)20(26)13-18/h6-9,12-13,15H,4-5,10-11H2,1-3H3,(H,28,32)(H,29,33)/t15-/m0/s1

InChIKey:

BOZDOTVXHRNQKE-HNNXBMFYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N1(C(N(C(c3c1ccc(NC(=O)CC(C)CC(=O)Nc2cc(c(cc2)C#N)Cl)c3)=O)CC)=O)CC
OpenEye OEToolkits 2.0.6	CCN1c2ccc(cc2C(=O)N(C1=O)CC)NC(=O)CC(C)CC(=O)Nc3ccc(c(c3)Cl)C#N
CACTVS 3.385	CCN1C(=O)N(CC)c2ccc(NC(=O)C[CH](C)CC(=O)Nc3ccc(C#N)c(Cl)c3)cc2C1=O
CACTVS 3.385	CCN1C(=O)N(CC)c2ccc(NC(=O)C[C@H](C)CC(=O)Nc3ccc(C#N)c(Cl)c3)cc2C1=O
OpenEye OEToolkits 2.0.6	CCN1c2ccc(cc2C(=O)N(C1=O)CC)NC(=O)C[C@H](C)CC(=O)Nc3ccc(c(c3)Cl)C#N

Name:

(3S)-N~1~-(3-chloro-4-cyanophenyl)-N~5~-(1,3-diethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-6-yl)-3-methylpentanediamide

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).