BioLiP

PDB

BioLiP

PDB CCD ID:

5RQ

Number of entries in BioLiP:

Chemical formula:

C28 H37 N3 O3

InChI:

InChI=1S/C28H37N3O3/c1-2-3-10-23-12-6-15-30(23)27(32)22-9-4-7-20(16-22)21-8-5-11-24(17-21)31-26(19-13-14-19)25(18-29-31)28(33)34/h5,8,11,17-20,22-23H,2-4,6-7,9-10,12-16H2,1H3,(H,33,34)/t20-,22+,23-/m1/s1

InChIKey:

UHBPMQISVQNVGD-AKIFATBCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCC[C@@H]1CCCN1C(=O)[C@H]2CCC[C@H](C2)c3cccc(c3)n4c(c(cn4)C(=O)O)C5CC5
CACTVS 3.385	CCCC[CH]1CCCN1C(=O)[CH]2CCC[CH](C2)c3cccc(c3)n4ncc(C(O)=O)c4C5CC5
CACTVS 3.385	CCCC[C@@H]1CCCN1C(=O)[C@H]2CCC[C@H](C2)c3cccc(c3)n4ncc(C(O)=O)c4C5CC5
OpenEye OEToolkits 2.0.7	CCCCC1CCCN1C(=O)C2CCCC(C2)c3cccc(c3)n4c(c(cn4)C(=O)O)C5CC5

Name:

1-[3-[(1~{R},3~{S})-3-[(2~{R})-2-butylpyrrolidin-1-yl]carbonylcyclohexyl]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid

ChEMBL:

CHEMBL5199314

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).