Chemical Components in the PDB

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VMC : Summary

Code

VMC

One-letter code

X

Molecule name

2-methoxy-4-(1-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}-4-phenyl-1H-imidazol-5-yl)phenol

Systematic names

ProgramVersionName
ACDLabs 12.01 2-methoxy-4-(1-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}-4-phenyl-1H-imidazol-5-yl)phenol
OpenEye OEToolkits 2.0.7 2-methoxy-4-[3-[2-[(2~{S})-1-methylpyrrolidin-2-yl]ethyl]-5-phenyl-imidazol-4-yl]phenol

Formula

C23 H27 N3 O2

Formal charge

0

Molecular weight

377.479 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc1c(OC)cc(cc1)c2n(cnc2c3ccccc3)CCC4N(CCC4)C
SMILES CACTVS 3.385 COc1cc(ccc1O)c2n(CC[CH]3CCCN3C)cnc2c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 CN1CCCC1CCn2cnc(c2c3ccc(c(c3)OC)O)c4ccccc4
Canonical SMILES CACTVS 3.385 COc1cc(ccc1O)c2n(CC[C@@H]3CCCN3C)cnc2c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1CCC[C@H]1CCn2cnc(c2c3ccc(c(c3)OC)O)c4ccccc4

IUPAC InChI

InChI=1S/C23H27N3O2/c1-25-13-6-9-19(25)12-14-26-16-24-22(17-7-4-3-5-8-17)23(26)18-10-11-20(27)21(15-18)28-2/h3-5,7-8,10-11,15-16,19,27H,6,9,12-14H2,1-2H3/t19-/m0/s1

IUPAC InChI key

YGPHAIXUDLLWHC-IBGZPJMESA-N
VMC

wwPDB Information

Atom count

55 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-09-06

Last modified at

2020-03-13

Status

Released

Obsoleted

Not Assigned