Chemical Components in the PDB

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6U9 : Summary

Code

6U9

One-letter code

X

Molecule name

nimodipine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 ~{O}3-(2-methoxyethyl) ~{O}5-propan-2-yl (4~{S})-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Formula

C21 H26 N2 O7

Formal charge

0

Molecular weight

418.44 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COCCOC(=O)C1=C(C)NC(=C([CH]1c2cccc(c2)[N+]([O-])=O)C(=O)OC(C)C)C
SMILES 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
Canonical SMILES CACTVS 3.385 COCCOC(=O)C1=C(C)NC(=C([C@H]1c2cccc(c2)[N+]([O-])=O)C(=O)OC(C)C)C
Canonical SMILES 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

IUPAC 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

IUPAC InChI key

UIAGMCDKSXEBJQ-IBGZPJMESA-N
6U9

wwPDB Information

Atom count

56 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-06-27

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned