Chemical Components in the PDB

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19L : Summary

Code

19L

One-letter code

X

Molecule name

(2S)-2-[[(2S)-2-[(2-azanyl-4-oxidanylidene-1H-pteridin-7-yl)carbonylamino]-3-oxidanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 (2S)-2-[[(2S)-2-[(2-azanyl-4-oxidanylidene-1H-pteridin-7-yl)carbonylamino]-3-oxidanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

Formula

C21 H20 N8 O6

Formal charge

0

Molecular weight

480.434 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.370 NC1=NC(=O)c2ncc(nc2N1)C(=O)N[CH](CO)C(=O)N[CH](Cc3c[nH]c4ccccc34)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(CO)NC(=O)c3cnc4c(n3)NC(=NC4=O)N
Canonical SMILES CACTVS 3.370 NC1=NC(=O)c2ncc(nc2N1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)c3cnc4c(n3)NC(=NC4=O)N

IUPAC InChI

InChI=1S/C21H20N8O6/c22-21-28-16-15(19(33)29-21)24-7-13(25-16)17(31)27-14(8-30)18(32)26-12(20(34)35)5-9-6-23-11-4-2-1-3-10(9)11/h1-4,6-7,12,14,23,30H,5,8H2,(H,26,32)(H,27,31)(H,34,35)(H3,22,25,28,29,33)/t12-,14-/m0/s1

IUPAC InChI key

PVENGVGTXKBGQJ-JSGCOSHPSA-N
19L

wwPDB Information

Atom count

55 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-11-09

Last modified at

2012-12-21

Status

Released

Obsoleted

Not Assigned