Chemical Components in the PDB

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Y2M : Summary

Code

Y2M

One-letter code

X

Molecule name

N-(cyclopropylmethyl)-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(cyclopropylmethyl)-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-(cyclopropylmethyl)-4-(5-methylfuran-2-yl)carbonyl-piperazine-1-carboxamide

Formula

C15 H21 N3 O3

Formal charge

0

Molecular weight

291.346 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N3(C(=O)NCC1CC1)CCN(C(c2ccc(C)o2)=O)CC3
SMILES CACTVS 3.385 Cc1oc(cc1)C(=O)N2CCN(CC2)C(=O)NCC3CC3
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(o1)C(=O)N2CCN(CC2)C(=O)NCC3CC3
Canonical SMILES CACTVS 3.385 Cc1oc(cc1)C(=O)N2CCN(CC2)C(=O)NCC3CC3
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(o1)C(=O)N2CCN(CC2)C(=O)NCC3CC3

IUPAC InChI

InChI=1S/C15H21N3O3/c1-11-2-5-13(21-11)14(19)17-6-8-18(9-7-17)15(20)16-10-12-3-4-12/h2,5,12H,3-4,6-10H2,1H3,(H,16,20)

IUPAC InChI key

ZXYKAGVWWGHBFN-UHFFFAOYSA-N
Y2M

wwPDB Information

Atom count

42 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-01-28

Last modified at

2021-02-12

Status

Released

Obsoleted

Not Assigned