BioLiP

PDB

BioLiP

PDB CCD ID:

WPE

Number of entries in BioLiP:

Chemical formula:

C22 H20 Cl N3 O2

InChI:

InChI=1S/C22H20ClN3O2/c1-15-25-19-10-9-17(23)14-18(19)21(16-6-3-2-4-7-16)26(15)12-11-24-22(27)20-8-5-13-28-20/h2-10,13-14,21H,11-12H2,1H3,(H,24,27)/t21-/m0/s1

InChIKey:

IPLMZBHGWQTVKV-NRFANRHFSA-N

SMILES:

Software	SMILES
CACTVS 3.352	CC1=Nc2ccc(Cl)cc2[CH](N1CCNC(=O)c3occc3)c4ccccc4
OpenEye OEToolkits 1.6.1	CC1=Nc2ccc(cc2C(N1CCNC(=O)c3ccco3)c4ccccc4)Cl
CACTVS 3.352	CC1=Nc2ccc(Cl)cc2[C@@H](N1CCNC(=O)c3occc3)c4ccccc4
OpenEye OEToolkits 1.6.1	CC1=Nc2ccc(cc2[C@@H](N1CCNC(=O)c3ccco3)c4ccccc4)Cl
ACDLabs 10.04	O=C(NCCN3C(=Nc1ccc(Cl)cc1C3c2ccccc2)C)c4occc4

Name:

N-{2-[(4S)-6-CHLORO-2-METHYL-4-PHENYLQUINAZOLIN-3(4H)-YL]ETHYL}FURAN-2-CARBOXAMIDE

ZINC:

ZINC000058650442

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).