Chemical Components in the PDB

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VWP : Summary

Code

VWP

One-letter code

X

Molecule name

N~2~-{(2S)-1-[(naphthalen-1-yl)acetyl]-2,5-dihydro-1H-pyrrole-2-carbonyl}-L-lysyl-L-argininamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-{(2S)-1-[(naphthalen-1-yl)acetyl]-2,5-dihydro-1H-pyrrole-2-carbonyl}-L-lysyl-L-argininamide
OpenEye OEToolkits 2.0.7 (2~{S})-~{N}-[(2~{S})-6-azanyl-1-[[(2~{S})-1-azanyl-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]-1-(2-naphthalen-1-ylethanoyl)-2,5-dihydropyrrole-2-carboxamide

Formula

C29 H40 N8 O4

Formal charge

0

Molecular weight

564.679 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(C=CCN1C(Cc2cccc3c2cccc3)=O)C(NC(C(=O)NC(C(=O)N)CCCNC(=N)\N)CCCCN)=O
SMILES CACTVS 3.385 NCCCC[CH](NC(=O)[CH]1C=CCN1C(=O)Cc2cccc3ccccc23)C(=O)N[CH](CCCNC(N)=N)C(N)=O
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cccc2CC(=O)N3CC=CC3C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)N
Canonical SMILES CACTVS 3.385 NCCCC[C@H](NC(=O)[C@@H]1C=CCN1C(=O)Cc2cccc3ccccc23)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(/N)\NCCC[C@@H](C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1C=CCN1C(=O)Cc2cccc3c2cccc3

IUPAC InChI

InChI=1S/C29H40N8O4/c30-15-4-3-12-23(27(40)35-22(26(31)39)13-6-16-34-29(32)33)36-28(41)24-14-7-17-37(24)25(38)18-20-10-5-9-19-8-1-2-11-21(19)20/h1-2,5,7-11,14,22-24H,3-4,6,12-13,15-18,30H2,(H2,31,39)(H,35,40)(H,36,41)(H4,32,33,34)/t22-,23-,24-/m0/s1

IUPAC InChI key

FRFITSHXIRHPKA-HJOGWXRNSA-N
VWP

wwPDB Information

Atom count

81 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-17

Last modified at

2021-04-09

Status

Released

Obsoleted

Not Assigned