Chemical Components in the PDB

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ONN : Summary

Code

ONN

One-letter code

X

Molecule name

2-[2-[[[(4~{R},8~{S},11~{S})-11-azanyl-8-[(4-hydroxyphenyl)methyl]-6,10-bis(oxidanylidene)-1,2-dithia-5,9-diazacyclotridec-4-yl]carbonylamino]methyl]phenyl]ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[2-[[[(4~{R},8~{S},11~{S})-11-azanyl-8-[(4-hydroxyphenyl)methyl]-6,10-bis(oxidanylidene)-1,2-dithia-5,9-diazacyclotridec-4-yl]carbonylamino]methyl]phenyl]ethanoic acid

Formula

C26 H32 N4 O6 S2

Formal charge

0

Molecular weight

560.685 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH]1CCSSC[CH](NC(=O)C[CH](Cc2ccc(O)cc2)NC1=O)C(=O)NCc3ccccc3CC(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)CC(=O)O)CNC(=O)C2CSSCCC(C(=O)NC(CC(=O)N2)Cc3ccc(cc3)O)N
Canonical SMILES CACTVS 3.385 N[C@H]1CCSSC[C@H](NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)NCc3ccccc3CC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)CC(=O)O)CNC(=O)[C@@H]2CSSCC[C@@H](C(=O)N[C@H](CC(=O)N2)Cc3ccc(cc3)O)N

IUPAC InChI

InChI=1S/C26H32N4O6S2/c27-21-9-10-37-38-15-22(26(36)28-14-18-4-2-1-3-17(18)12-24(33)34)30-23(32)13-19(29-25(21)35)11-16-5-7-20(31)8-6-16/h1-8,19,21-22,31H,9-15,27H2,(H,28,36)(H,29,35)(H,30,32)(H,33,34)/t19-,21-,22-/m0/s1

IUPAC InChI key

VZYRMNZEFCZSER-BVSLBCMMSA-N
ONN

wwPDB Information

Atom count

70 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-21

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned