BioLiP

PDB

BioLiP

PDB CCD ID:

Q21

Number of entries in BioLiP:

Chemical formula:

C25 H19 N3 O3

InChI:

InChI=1S/C25H19N3O3/c1-16(30-22-8-4-6-17-5-2-3-7-20(17)22)24(29)27-19-9-10-23-21(15-19)28-25(31-23)18-11-13-26-14-12-18/h2-16H,1H3,(H,27,29)/t16-/m0/s1

InChIKey:

QCNXGTHMVPSAAC-INIZCTEOSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(Nc1cc2nc(oc2cc1)c3ccncc3)C(Oc5c4ccccc4ccc5)C
OpenEye OEToolkits 1.7.6	CC(C(=O)Nc1ccc2c(c1)nc(o2)c3ccncc3)Oc4cccc5c4cccc5
CACTVS 3.370	C[CH](Oc1cccc2ccccc12)C(=O)Nc3ccc4oc(nc4c3)c5ccncc5
OpenEye OEToolkits 1.7.6	C[C@@H](C(=O)Nc1ccc2c(c1)nc(o2)c3ccncc3)Oc4cccc5c4cccc5
CACTVS 3.370	C[C@H](Oc1cccc2ccccc12)C(=O)Nc3ccc4oc(nc4c3)c5ccncc5

Name:

(2S)-2-(naphthalen-1-yloxy)-N-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]propanamide

ChEMBL:

CHEMBL2348823

ZINC:

ZINC000095601520

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).