BioLiP

PDB

BioLiP

PDB CCD ID:

550

Number of entries in BioLiP:

Chemical formula:

C24 H24 N2 O5

InChI:

InChI=1S/C24H24N2O5/c1-15-11-17(19-5-3-4-6-21(19)25-15)14-31-18-9-7-16(8-10-18)12-24(23(28)30-2)13-20(24)22(27)26-29/h3-11,20,29H,12-14H2,1-2H3,(H,26,27)/t20-,24+/m1/s1

InChIKey:

HJWMYFBKJRVWJY-YKSBVNFPSA-N

SMILES:

Software	SMILES
CACTVS 3.341	COC(=O)[C@]1(C[C@@H]1C(=O)NO)Cc2ccc(OCc3cc(C)nc4ccccc34)cc2
CACTVS 3.341	COC(=O)[C]1(C[CH]1C(=O)NO)Cc2ccc(OCc3cc(C)nc4ccccc34)cc2
OpenEye OEToolkits 1.5.0	Cc1cc(c2ccccc2n1)COc3ccc(cc3)C[C@@]4(C[C@@H]4C(=O)NO)C(=O)OC
ACDLabs 10.04	O=C(NO)C1CC1(C(=O)OC)Cc4ccc(OCc2c3ccccc3nc(c2)C)cc4
OpenEye OEToolkits 1.5.0	Cc1cc(c2ccccc2n1)COc3ccc(cc3)CC4(CC4C(=O)NO)C(=O)OC

Name:

methyl (1R,2S)-2-(hydroxycarbamoyl)-1-{4-[(2-methylquinolin-4-yl)methoxy]benzyl}cyclopropanecarboxylate

ChEMBL:

CHEMBL410462

DrugBank:

DB07147

ZINC:

ZINC000029135377

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).