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BioLiP

PDB CCD ID: UJU
Number of entries in BioLiP: 1
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:
SoftwareSMILES
CACTVS 3.385CCc1[nH]nc(C(=O)Nc2ccc(cc2)[C@H]3CNCCO3)c1C
OpenEye OEToolkits 2.0.7CCc1c(c(n[nH]1)C(=O)Nc2ccc(cc2)C3CNCCO3)C
OpenEye OEToolkits 2.0.7CCc1c(c(n[nH]1)C(=O)Nc2ccc(cc2)[C@H]3CNCCO3)C
CACTVS 3.385CCc1[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, Peter L 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).

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