Chemical Components in the PDB

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JW6 : Summary

Code

JW6

One-letter code

X

Molecule name

1-[(8R,15S,18S)-15-(4-azanylbutyl)-18-[(3-azanyl-4-oxidanyl-phenyl)methyl]-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-[(3-azanyl-4-oxidanyl-phenyl)methyl]-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

C33 H48 N10 O6

Formal charge

0

Molecular weight

680.798 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NCCCC[CH]1NC(=O)[CH](Cc2ccc(O)c(N)c2)NC(=O)Cc3cccc(CNC(=O)CNC(=O)[CH](CCCCNC1=O)NC(N)=N)c3
SMILES OpenEye OEToolkits 2.0.7 c1cc2cc(c1)CNC(=O)CNC(=O)C(CCCCNC(=O)C(NC(=O)C(NC(=O)C2)Cc3ccc(c(c3)N)O)CCCCN)NC(=N)N
Canonical SMILES CACTVS 3.385 NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)c(N)c2)NC(=O)Cc3cccc(CNC(=O)CNC(=O)[C@@H](CCCCNC1=O)NC(N)=N)c3
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)Cc3ccc(c(c3)N)O)CCCCN

IUPAC InChI

InChI=1S/C33H48N10O6/c34-12-3-1-8-24-30(47)38-13-4-2-9-25(43-33(36)37)31(48)40-19-29(46)39-18-22-7-5-6-20(14-22)17-28(45)41-26(32(49)42-24)16-21-10-11-27(44)23(35)15-21/h5-7,10-11,14-15,24-26,44H,1-4,8-9,12-13,16-19,34-35H2,(H,38,47)(H,39,46)(H,40,48)(H,41,45)(H,42,49)(H4,36,37,43)/t24-,25+,26-/m0/s1

IUPAC InChI key

RKZWERWMSWLYFI-NXCFDTQHSA-N
JW6

wwPDB Information

Atom count

97 (49 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