Chemical Components in the PDB

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J3I : Summary

Code

J3I

One-letter code

X

Molecule name

(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide

Formula

C21 H32 N6 O2

Formal charge

0

Molecular weight

400.518 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCC3CCN(CC3)C(N)=N
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCC3CCN(CC3)C(=N)N)N
Canonical SMILES CACTVS 3.385 N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCC3CCN(CC3)C(N)=N
Canonical SMILES OpenEye OEToolkits 2.0.6 [H]/N=C(\N)/N1CCC(CC1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)N

IUPAC InChI

InChI=1S/C21H32N6O2/c22-17(13-15-5-2-1-3-6-15)20(29)27-10-4-7-18(27)19(28)25-14-16-8-11-26(12-9-16)21(23)24/h1-3,5-6,16-18H,4,7-14,22H2,(H3,23,24)(H,25,28)/t17-,18+/m1/s1

IUPAC InChI key

MQLNFLUDIXFKTN-MSOLQXFVSA-N
J3I

wwPDB Information

Atom count

61 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-13

Last modified at

2018-01-12

Status

Released

Obsoleted

Not Assigned