Chemical Components in the PDB

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IXJ : Summary

Code

IXJ

One-letter code

X

Molecule name

(2~{R})-6-[[(2~{S})-6-azanyl-2-[[(2~{S})-6-azanyl-2-(2-phenylethanoylamino)hexanoyl]amino]hexanoyl]amino]-2-carbamimidamido-hexanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{R})-6-[[(2~{S})-6-azanyl-2-[[(2~{S})-6-azanyl-2-(2-phenylethanoylamino)hexanoyl]amino]hexanoyl]amino]-2-carbamimidamido-hexanoic acid

Formula

C27 H46 N8 O5

Formal charge

0

Molecular weight

562.705 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NCCCC[CH](NC(=O)[CH](CCCCN)NC(=O)Cc1ccccc1)C(=O)NCCCC[CH](NC(N)=N)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NCCCCC(C(=O)O)NC(=N)N
Canonical SMILES CACTVS 3.385 NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)Cc1ccccc1)C(=O)NCCCC[C@@H](NC(N)=N)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(\N)/N[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc1ccccc1)C(=O)O

IUPAC InChI

InChI=1S/C27H46N8O5/c28-15-7-4-12-20(24(37)32-17-9-6-14-22(26(39)40)35-27(30)31)34-25(38)21(13-5-8-16-29)33-23(36)18-19-10-2-1-3-11-19/h1-3,10-11,20-22H,4-9,12-18,28-29H2,(H,32,37)(H,33,36)(H,34,38)(H,39,40)(H4,30,31,35)/t20-,21-,22+/m0/s1

IUPAC InChI key

XTCNOWZXILHRRG-FDFHNCONSA-N
IXJ

wwPDB Information

Atom count

86 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-20

Last modified at

2022-12-23

Status

Released

Obsoleted

Not Assigned