BioLiP

PDB

BioLiP

PDB CCD ID:

KUA

Number of entries in BioLiP:

Chemical formula:

C22 H21 N3 O4

InChI:

InChI=1S/C22H21N3O4/c26-20(24-11-13-25(14-12-24)21(27)22(28)9-10-22)16-7-5-15(6-8-16)19-23-17-3-1-2-4-18(17)29-19/h1-8,28H,9-14H2

InChIKey:

FGXGECPNCZCUAJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC1(CC1)C(=O)N2CCN(CC2)C(=O)c3ccc(cc3)c4oc5ccccc5n4
ACDLabs 12.01	C1N(CCN(C1)C(c4ccc(c3nc2c(cccc2)o3)cc4)=O)C(C5(CC5)O)=O
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)nc(o2)c3ccc(cc3)C(=O)N4CCN(CC4)C(=O)C5(CC5)O

Name:

{4-[4-(1,3-benzoxazol-2-yl)benzene-1-carbonyl]piperazin-1-yl}(1-hydroxycyclopropyl)methanone

ChEMBL:

CHEMBL4449818

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).