BioLiP

PDB

BioLiP

PDB CCD ID:

SY0

Number of entries in BioLiP:

Chemical formula:

C15 H21 N5 O3

InChI:

InChI=1S/C15H21N5O3/c1-5-16-15(22)10(3)18-13(21)8-20-7-12(6-17-20)14-9(2)19-23-11(14)4/h6-7,10H,5,8H2,1-4H3,(H,16,22)(H,18,21)/t10-/m0/s1

InChIKey:

UJPHDNXNLWIDIQ-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCNC(=O)[CH](C)NC(=O)Cn1cc(cn1)c2c(C)onc2C
CACTVS 3.385	CCNC(=O)[C@H](C)NC(=O)Cn1cc(cn1)c2c(C)onc2C
OpenEye OEToolkits 2.0.7	CCNC(=O)C(C)NC(=O)Cn1cc(cn1)c2c(noc2C)C
OpenEye OEToolkits 2.0.7	CCNC(=O)[C@H](C)NC(=O)Cn1cc(cn1)c2c(noc2C)C

Name:

(2~{S})-2-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazol-1-yl]ethanoylamino]-~{N}-ethyl-propanamide

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).