BioLiP

PDB

BioLiP

PDB CCD ID:

UJU

Number of entries in BioLiP:

Chemical formula:

C17 H22 N4 O2

InChI:

InChI=1S/C17H22N4O2/c1-3-14-11(2)16(21-20-14)17(22)19-13-6-4-12(5-7-13)15-10-18-8-9-23-15/h4-7,15,18H,3,8-10H2,1-2H3,(H,19,22)(H,20,21)/t15-/m1/s1

InChIKey:

XHHXGKRFUPEPFM-OAHLLOKOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1[nH]nc(C(=O)Nc2ccc(cc2)[C@H]3CNCCO3)c1C
OpenEye OEToolkits 2.0.7	CCc1c(c(n[nH]1)C(=O)Nc2ccc(cc2)C3CNCCO3)C
OpenEye OEToolkits 2.0.7	CCc1c(c(n[nH]1)C(=O)Nc2ccc(cc2)[C@H]3CNCCO3)C
CACTVS 3.385	CCc1[nH]nc(C(=O)Nc2ccc(cc2)[CH]3CNCCO3)c1C

Name:

5-ethyl-4-methyl-~{N}-[4-[(2~{S})-morpholin-2-yl]phenyl]-1~{H}-pyrazole-3-carboxamide;
Ralmitaront

ChEMBL:

CHEMBL4594376

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).