Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : YND    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H12ClN5O2/c1-19-8-17-13-9(14(19)22)3-5-20(13)7-12(21)18-11-2-4-16-6-10(11)15/h2-6,8H,7H2,1H3,(H,16,18,21)
2 InChIKey InChI 1.03 KGIZMIOMJSGVEF-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Clc1cnccc1NC(=O)Cn1ccc2c1N=CN(C)C2=O
4 SMILES CACTVS 3.385 CN1C=Nc2n(CC(=O)Nc3ccncc3Cl)ccc2C1=O
5 SMILES OpenEye OEToolkits 2.0.7 CN1C=Nc2c(ccn2CC(=O)Nc3ccncc3Cl)C1=O
6 Canonical SMILES CACTVS 3.385 CN1C=Nc2n(CC(=O)Nc3ccncc3Cl)ccc2C1=O
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CN1C=Nc2c(ccn2CC(=O)Nc3ccncc3Cl)C1=O