BioLiP

PDB

BioLiP

PDB CCD ID:

6U9

Number of entries in BioLiP:

Chemical formula:

C21 H26 N2 O7

InChI:

InChI=1S/C21H26N2O7/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/h6-8,11-12,19,22H,9-10H2,1-5H3/t19-/m0/s1

InChIKey:

UIAGMCDKSXEBJQ-IBGZPJMESA-N

SMILES:

Software	SMILES
CACTVS 3.385	COCCOC(=O)C1=C(C)NC(=C([C@H]1c2cccc(c2)[N+]([O-])=O)C(=O)OC(C)C)C
OpenEye OEToolkits 2.0.5	CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)c2cccc(c2)[N+](=O)[O-])C(=O)OCCOC
OpenEye OEToolkits 2.0.5	CC1=C([C@@H](C(=C(N1)C)C(=O)OC(C)C)c2cccc(c2)[N+](=O)[O-])C(=O)OCCOC
CACTVS 3.385	COCCOC(=O)C1=C(C)NC(=C([CH]1c2cccc(c2)[N+]([O-])=O)C(=O)OC(C)C)C

Name:

nimodipine;
~{O}3-(2-methoxyethyl) ~{O}5-propan-2-yl (4~{S})-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

ChEMBL:

CHEMBL255033

ZINC:

ZINC000019632718

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).