BioLiP

PDB

BioLiP

PDB CCD ID:

9O1

Number of entries in BioLiP:

Chemical formula:

C25 H23 Cl N2 O2

InChI:

InChI=1S/C25H23ClN2O2/c1-15(2)24-22(23(28-30-24)20-10-6-7-11-21(20)26)25(29)27-16(3)18-13-12-17-8-4-5-9-19(17)14-18/h4-16H,1-3H3,(H,27,29)/t16-/m1/s1

InChIKey:

OKVWUQCQUFGLKM-MRXNPFEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)c1c(c(no1)c2ccccc2Cl)C(=O)NC(C)c3ccc4ccccc4c3
CACTVS 3.385	CC(C)c1onc(c2ccccc2Cl)c1C(=O)N[CH](C)c3ccc4ccccc4c3
OpenEye OEToolkits 2.0.6	C[C@H](c1ccc2ccccc2c1)NC(=O)c3c(noc3C(C)C)c4ccccc4Cl
CACTVS 3.385	CC(C)c1onc(c2ccccc2Cl)c1C(=O)N[C@H](C)c3ccc4ccccc4c3
ACDLabs 12.01	c4c(c1noc(c1C(NC(c3cc2c(cccc2)cc3)C)=O)C(C)C)c(ccc4)Cl

Name:

3-(2-chlorophenyl)-N-[(1R)-1-(naphthalen-2-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-4-carboxamide

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).