Chemical Components in the PDB

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V1P : Summary

Code

V1P

One-letter code

X

Molecule name

5-{(1S)-7,7-dihydroxy-1-[(1-methylazetidine-3-carbonyl)amino]nonyl}-2-phenyl-1H-imidazole-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-{(1S)-7,7-dihydroxy-1-[(1-methylazetidine-3-carbonyl)amino]nonyl}-2-phenyl-1H-imidazole-4-carboxamide
OpenEye OEToolkits 2.0.7 5-[(1~{S})-1-[(1-methylazetidin-3-yl)carbonylamino]-7,7-bis(oxidanyl)nonyl]-2-phenyl-1~{H}-imidazole-4-carboxamide

Formula

C24 H35 N5 O4

Formal charge

0

Molecular weight

457.566 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(C1CN(C)C1)NC(CCCCCC(CC)(O)O)c3nc(c2ccccc2)nc3C(N)=O
SMILES CACTVS 3.385 CCC(O)(O)CCCCC[CH](NC(=O)C1CN(C)C1)c2[nH]c(nc2C(N)=O)c3ccccc3
SMILES OpenEye OEToolkits 2.0.7 CCC(CCCCCC(c1c(nc([nH]1)c2ccccc2)C(=O)N)NC(=O)C3CN(C3)C)(O)O
Canonical SMILES CACTVS 3.385 CCC(O)(O)CCCCC[C@H](NC(=O)C1CN(C)C1)c2[nH]c(nc2C(N)=O)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC(CCCCC[C@@H](c1c(nc([nH]1)c2ccccc2)C(=O)N)NC(=O)C3CN(C3)C)(O)O

IUPAC InChI

InChI=1S/C24H35N5O4/c1-3-24(32,33)13-9-5-8-12-18(26-23(31)17-14-29(2)15-17)19-20(21(25)30)28-22(27-19)16-10-6-4-7-11-16/h4,6-7,10-11,17-18,32-33H,3,5,8-9,12-15H2,1-2H3,(H2,25,30)(H,26,31)(H,27,28)/t18-/m0/s1

IUPAC InChI key

MYVMGGDKZVVQFO-SFHVURJKSA-N
V1P

wwPDB Information

Atom count

68 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-06-15

Last modified at

2020-08-07

Status

Released

Obsoleted

Not Assigned