BioLiP

PDB

BioLiP

PDB CCD ID:

WP7

Number of entries in BioLiP:

Chemical formula:

C26 H27 Cl N4 O2

InChI:

InChI=1S/C26H27ClN4O2/c1-19-28-23-10-9-21(27)18-22(23)25(20-6-3-2-4-7-20)31(19)16-13-29-11-14-30(15-12-29)26(32)24-8-5-17-33-24/h2-10,17-18,25H,11-16H2,1H3/t25-/m0/s1

InChIKey:

LZBVDXKZVXPKHV-VWLOTQADSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	CC1=Nc2ccc(cc2C(N1CCN3CCN(CC3)C(=O)c4ccco4)c5ccccc5)Cl
ACDLabs 10.04	O=C(N4CCN(CCN3C(=Nc1ccc(Cl)cc1C3c2ccccc2)C)CC4)c5occc5
OpenEye OEToolkits 1.6.1	CC1=Nc2ccc(cc2[C@@H](N1CCN3CCN(CC3)C(=O)c4ccco4)c5ccccc5)Cl
CACTVS 3.352	CC1=Nc2ccc(Cl)cc2[CH](N1CCN3CCN(CC3)C(=O)c4occc4)c5ccccc5
CACTVS 3.352	CC1=Nc2ccc(Cl)cc2[C@@H](N1CCN3CCN(CC3)C(=O)c4occc4)c5ccccc5

Name:

(4S)-6-CHLORO-3-{2-[4-(FURAN-2-YLCARBONYL)PIPERAZIN-1-YL]ETHYL}-2-METHYL-4-PHENYL-3,4-DIHYDROQUINAZOLINE

ZINC:

ZINC000058650384

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).