Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : PNI    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C44H36N8.Ni/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;/h5-28H,1-4H3;/q-4;+4
2 InChIKey InChI 1.03 KZZFAYDWICISAM-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 c76/C(c%11n4c(/C(c1n5c(cc1)/C(=C2/C=CN(C=C2)C)c3ccc/9n3[Ni]45n6c(cc7)C\9=C8/C=CN(C=C8)C)=C%10/C=CN(C=C%10)C)cc%11)=C%12\C=CN(C=C%12)C
4 SMILES CACTVS 3.341 CN1C=CC(C=C1)=C2c3ccc4n3[Ni]56n7c2ccc7C(=C8C=CN(C)C=C8)c9ccc(n59)C(=C%10C=CN(C)C=C%10)c%11ccc(n6%11)C4=C%12C=CN(C)C=C%12
5 SMILES OpenEye OEToolkits 1.5.0 CN1C=CC(=C2c3ccc4n3[Ni]56n7c2ccc7C(=C8C=CN(C=C8)C)c9n5c(cc9)C(=C2C=CN(C=C2)C)c2n6c(cc2)C4=C2C=CN(C=C2)C)C=C1
6 Canonical SMILES CACTVS 3.341 CN1C=CC(C=C1)=C2c3ccc4n3[Ni]56n7c2ccc7C(=C8C=CN(C)C=C8)c9ccc(n59)C(=C%10C=CN(C)C=C%10)c%11ccc(n6%11)C4=C%12C=CN(C)C=C%12
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CN1C=CC(=C2c3ccc4n3[Ni]56n7c2ccc7C(=C8C=CN(C=C8)C)c9n5c(cc9)C(=C2C=CN(C=C2)C)c2n6c(cc2)C4=C2C=CN(C=C2)C)C=C1