BioLiP

PDB

BioLiP

PDB CCD ID:

1VD

Number of entries in BioLiP:

Chemical formula:

C22 H21 N5 O2

InChI:

InChI=1S/C22H21N5O2/c1-15(16-6-8-17(9-7-16)27-13-12-23-14-27)24-21(28)11-10-20-25-19-5-3-2-4-18(19)22(29)26-20/h2-9,12-15H,10-11H2,1H3,(H,24,28)(H,25,26,29)/t15-/m0/s1

InChIKey:

CXFUNVLSNZEBDZ-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	C[C@@H](c1ccc(cc1)n2ccnc2)NC(=O)CCC3=Nc4ccccc4C(=O)N3
ACDLabs 12.01	O=C1c4ccccc4N=C(N1)CCC(=O)NC(c2ccc(cc2)n3ccnc3)C
CACTVS 3.370	C[CH](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccc(cc3)n4ccnc4
CACTVS 3.370	C[C@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccc(cc3)n4ccnc4
OpenEye OEToolkits 1.7.6	CC(c1ccc(cc1)n2ccnc2)NC(=O)CCC3=Nc4ccccc4C(=O)N3

Name:

N-{(1S)-1-[4-(1H-imidazol-1-yl)phenyl]ethyl}-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide

ZINC:

ZINC000007986186

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).