Chemical Components in the PDB

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ROV : Summary

Code

ROV

One-letter code

X

Molecule name

nevanimibe

Synonyms

N-({1-[4-(dimethylamino)phenyl]cyclopentyl}methyl)-N'-[2,6-di(propan-2-yl)phenyl]urea

Systematic names

ProgramVersionName
ACDLabs 12.01 N-({1-[4-(dimethylamino)phenyl]cyclopentyl}methyl)-N'-[2,6-di(propan-2-yl)phenyl]urea
OpenEye OEToolkits 2.0.7 1-[[1-[4-(dimethylamino)phenyl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea

Formula

C27 H39 N3 O

Formal charge

0

Molecular weight

421.618 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C)(C)c1c(c(C(C)C)ccc1)NC(=O)NCC2(CCCC2)c3ccc(cc3)N(C)C
SMILES CACTVS 3.385 CC(C)c1cccc(C(C)C)c1NC(=O)NCC2(CCCC2)c3ccc(cc3)N(C)C
SMILES OpenEye OEToolkits 2.0.7 CC(C)c1cccc(c1NC(=O)NCC2(CCCC2)c3ccc(cc3)N(C)C)C(C)C
Canonical SMILES CACTVS 3.385 CC(C)c1cccc(C(C)C)c1NC(=O)NCC2(CCCC2)c3ccc(cc3)N(C)C
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)c1cccc(c1NC(=O)NCC2(CCCC2)c3ccc(cc3)N(C)C)C(C)C

IUPAC InChI

InChI=1S/C27H39N3O/c1-19(2)23-10-9-11-24(20(3)4)25(23)29-26(31)28-18-27(16-7-8-17-27)21-12-14-22(15-13-21)30(5)6/h9-15,19-20H,7-8,16-18H2,1-6H3,(H2,28,29,31)

IUPAC InChI key

PKKNCEXEVUFFFI-UHFFFAOYSA-N
ROV

wwPDB Information

Atom count

70 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-02-18

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned