BioLiP

PDB

BioLiP

PDB CCD ID:

7HF

Number of entries in BioLiP:

Chemical formula:

C26 H31 F2 N5 O3

InChI:

InChI=1S/C26H31F2N5O3/c1-4-36-25-17(2)24(33(31-25)19-8-6-5-7-9-19)30-26(34)29-23-16-32(12-13-35-3)15-20(23)18-10-11-21(27)22(28)14-18/h5-11,14,20,23H,4,12-13,15-16H2,1-3H3,(H2,29,30,34)/t20-,23+/m0/s1

InChIKey:

SQGLEZDWHPDRDX-NZQKXSOJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCOc1c(c(n(n1)c2ccccc2)NC(=O)NC3CN(CC3c4ccc(c(c4)F)F)CCOC)C
CACTVS 3.385	CCOc1nn(c2ccccc2)c(NC(=O)N[CH]3CN(CCOC)C[CH]3c4ccc(F)c(F)c4)c1C
CACTVS 3.385	CCOc1nn(c2ccccc2)c(NC(=O)N[C@@H]3CN(CCOC)C[C@H]3c4ccc(F)c(F)c4)c1C
OpenEye OEToolkits 2.0.6	CCOc1c(c(n(n1)c2ccccc2)NC(=O)N[C@@H]3CN(C[C@H]3c4ccc(c(c4)F)F)CCOC)C

Name:

1-[(3S,4R)-4-[3,4-bis(fluoranyl)phenyl]-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-ethoxy-4-methyl-2-phenyl-pyrazol-3-yl)urea

ChEMBL:

CHEMBL4090531

ZINC:

ZINC000584905438

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).