BioLiP

PDB

BioLiP

PDB CCD ID:

JUQ

Number of entries in BioLiP:

Chemical formula:

C24 H23 N3 O4

InChI:

InChI=1S/C24H23N3O4/c1-31-23-20(12-25-22(26-23)21(28)17-11-18(17)24(29)30)27(13-14-9-10-14)19-8-4-6-15-5-2-3-7-16(15)19/h2-8,12,14,17-18H,9-11,13H2,1H3,(H,29,30)/t17-,18-/m0/s1

InChIKey:

QYPOYXFLLPVCEL-ROUUACIJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1nc(ncc1N(CC2CC2)c3cccc4ccccc34)C(=O)[CH]5C[CH]5C(O)=O
OpenEye OEToolkits 2.0.7	COc1c(cnc(n1)C(=O)C2CC2C(=O)O)N(CC3CC3)c4cccc5c4cccc5
OpenEye OEToolkits 2.0.7	COc1c(cnc(n1)C(=O)[C@H]2C[C@@H]2C(=O)O)N(CC3CC3)c4cccc5c4cccc5
CACTVS 3.385	COc1nc(ncc1N(CC2CC2)c3cccc4ccccc34)C(=O)[C@H]5C[C@@H]5C(O)=O

Name:

(1~{S},2~{S})-2-[5-[cyclopropylmethyl(naphthalen-1-yl)amino]-4-methoxy-pyrimidin-2-yl]carbonylcyclopropane-1-carboxylic acid

ChEMBL:

CHEMBL4525972

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).