BioLiP

PDB

BioLiP

PDB CCD ID:

NIW

Number of entries in BioLiP:

Chemical formula:

C21 H24 N2 O7

InChI:

InChI=1S/C21H24N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12H,9-10H2,1-5H3

InChIKey:

SJJUCKCPGPCJQM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COCCOC(=O)c1c(C)nc(C)c(C(=O)OC(C)C)c1c2cccc(c2)[N+]([O-])=O
ACDLabs 12.01	O=C(c1c(c(c(nc1C)C)C(OC(C)C)=O)c2cc([N+]([O-])=O)ccc2)OCCOC
OpenEye OEToolkits 2.0.6	Cc1c(c(c(c(n1)C)C(=O)OC(C)C)c2cccc(c2)[N+](=O)[O-])C(=O)OCCOC

Name:

2-methoxyethyl propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate;
Nimodipine M (dehydro)

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).