BioLiP

PDB

BioLiP

PDB CCD ID:

M4H

Number of entries in BioLiP:

Chemical formula:

C19 H19 N3 O4

InChI:

InChI=1S/C19H19N3O4/c23-15-11-21(10-14(16(15)24)18(25)26)12-19(6-1-2-7-19)22-9-5-13-4-3-8-20-17(13)22/h3-5,8-11,23H,1-2,6-7,12H2,(H,25,26)

InChIKey:

OTPKNUJKFUZRDR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2ccn(c2nc1)C3(CCCC3)CN4C=C(C(=O)C(=C4)O)C(=O)O
CACTVS 3.385	OC(=O)C1=CN(CC2(CCCC2)n3ccc4cccnc34)C=C(O)C1=O

Name:

5-oxidanyl-4-oxidanylidene-1-[(1-pyrrolo[2,3-b]pyridin-1-ylcyclopentyl)methyl]pyridine-3-carboxylic acid

ChEMBL:

CHEMBL3944613

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).