Chemical Components in the PDB

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JVL : Summary

Code

JVL

One-letter code

X

Molecule name

1-[(8R,15S,18S)-15-(4-azanylbutyl)-18-(1H-indol-3-ylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[(8~{R},15~{S},18~{S})-15-(4-azanylbutyl)-18-(1~{H}-indol-3-ylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine

Formula

C35 H48 N10 O5

Formal charge

0

Molecular weight

688.82 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NCCCC[CH]1NC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)Cc4cccc(CNC(=O)CNC(=O)[CH](CCCCNC1=O)NC(N)=N)c4
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(c[nH]2)CC3C(=O)NC(C(=O)NCCCCC(C(=O)NCC(=O)NCc4cccc(c4)CC(=O)N3)NC(=N)N)CCCCN
Canonical SMILES CACTVS 3.385 NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)Cc4cccc(CNC(=O)CNC(=O)[C@@H](CCCCNC1=O)NC(N)=N)c4
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(/N)\N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc2cccc(c2)CNC(=O)CNC1=O)Cc3c[nH]c4c3cccc4)CCCCN

IUPAC InChI

InChI=1S/C35H48N10O5/c36-14-5-3-12-27-32(48)39-15-6-4-13-28(45-35(37)38)33(49)42-21-31(47)41-19-23-9-7-8-22(16-23)17-30(46)43-29(34(50)44-27)18-24-20-40-26-11-2-1-10-25(24)26/h1-2,7-11,16,20,27-29,40H,3-6,12-15,17-19,21,36H2,(H,39,48)(H,41,47)(H,42,49)(H,43,46)(H,44,50)(H4,37,38,45)/t27-,28+,29-/m0/s1

IUPAC InChI key

NAEFAWNAIOVILE-NHKHRBQYSA-N
JVL

wwPDB Information

Atom count

98 (50 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-05-11

Last modified at

2023-03-17

Status

Released

Obsoleted

Not Assigned