Chemical Components in the PDB

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93W : Summary

Code

93W

One-letter code

X

Molecule name

(2~{R})-2-[(1-chloranyl-4-oxidanyl-isoquinolin-3-yl)carbonylamino]-3-(1~{H}-indol-3-yl)propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R})-2-[(1-chloranyl-4-oxidanyl-isoquinolin-3-yl)carbonylamino]-3-(1~{H}-indol-3-yl)propanoic acid

Formula

C21 H16 Cl N3 O4

Formal charge

0

Molecular weight

409.822 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)c3nc(Cl)c4ccccc4c3O
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)c(c(nc2Cl)C(=O)NC(Cc3c[nH]c4c3cccc4)C(=O)O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c3nc(Cl)c4ccccc4c3O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)c(c(nc2Cl)C(=O)N[C@H](Cc3c[nH]c4c3cccc4)C(=O)O)O

IUPAC InChI

InChI=1S/C21H16ClN3O4/c22-19-14-7-2-1-6-13(14)18(26)17(25-19)20(27)24-16(21(28)29)9-11-10-23-15-8-4-3-5-12(11)15/h1-8,10,16,23,26H,9H2,(H,24,27)(H,28,29)/t16-/m1/s1

IUPAC InChI key

PVDFWPDMZYPBMH-MRXNPFEDSA-N
93W

wwPDB Information

Atom count

45 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-17

Last modified at

2017-05-12

Status

Released

Obsoleted

Not Assigned