BioLiP

PDB

BioLiP

PDB CCD ID:

421

Number of entries in BioLiP:

Chemical formula:

C21 H19 N3 O4

InChI:

InChI=1S/C21H19N3O4/c1-11-15(4-3-5-18(11)25)20(26)24-17-10-14(21(27)28-2)8-12-6-7-13(19(22)23)9-16(12)17/h3-10,25H,1-2H3,(H3,22,23)(H,24,26)

InChIKey:

OUBRALHIKGRAMA-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(OC)c2cc1c(cc(C(=[N@H])N)cc1)c(c2)NC(=O)c3cccc(O)c3C
OpenEye OEToolkits 1.5.0	[H]/N=C(\c1ccc2cc(cc(c2c1)NC(=O)c3cccc(c3C)O)C(=O)OC)/N
CACTVS 3.341	COC(=O)c1cc(NC(=O)c2cccc(O)c2C)c3cc(ccc3c1)C(N)=N
OpenEye OEToolkits 1.5.0	[H]N=C(c1ccc2cc(cc(c2c1)NC(=O)c3cccc(c3C)O)C(=O)OC)N

Name:

6-CARBAMIMIDOYL-4-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-NAPHTHALENE-2-CARBOXYLIC ACID METHYL ESTER;
METHYL 6-[AMINO(IMINO)METHYL]-4-[(3-HYDROXY-2-METHYLBENZOYL)AMINO]-2-NAPHTHOATE

DrugBank:

DB07074

ZINC:

ZINC000038189526

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).