Chemical Components in the PDB

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8R3 : Summary

Code

8R3

One-letter code

X

Molecule name

3-[2-[(3Z,6R)-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxidanylidene-1,4-diazepan-1-yl]ethanoylamino]benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[2-[(3~{Z},6~{R})-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxidanylidene-1,4-diazepan-1-yl]ethanoylamino]benzoic acid

Formula

C24 H28 Cl N5 O5

Formal charge

0

Molecular weight

501.963 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(Cl)cc1C[CH]2CNC(CN(CC(=O)Nc3cccc(c3)C(O)=O)C2=O)=NN(C)C
SMILES OpenEye OEToolkits 2.0.6 CN(C)N=C1CN(C(=O)C(CN1)Cc2cc(ccc2OC)Cl)CC(=O)Nc3cccc(c3)C(=O)O
Canonical SMILES CACTVS 3.385 COc1ccc(Cl)cc1C[C@@H]2CNC(/CN(CC(=O)Nc3cccc(c3)C(O)=O)C2=O)=N\N(C)C
Canonical SMILES OpenEye OEToolkits 2.0.6 CN(C)/N=C\1/CN(C(=O)[C@@H](CN1)Cc2cc(ccc2OC)Cl)CC(=O)Nc3cccc(c3)C(=O)O

IUPAC InChI

InChI=1S/C24H28ClN5O5/c1-29(2)28-21-13-30(14-22(31)27-19-6-4-5-15(11-19)24(33)34)23(32)17(12-26-21)9-16-10-18(25)7-8-20(16)35-3/h4-8,10-11,17H,9,12-14H2,1-3H3,(H,26,28)(H,27,31)(H,33,34)/t17-/m1/s1

IUPAC InChI key

STRUTOBZXDUGAL-QGZVFWFLSA-N
8R3

wwPDB Information

Atom count

63 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-29

Last modified at

2017-11-24

Status

Released

Obsoleted

Not Assigned