Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 3HV    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C31H21Cl2N3O5S/c32-23-8-6-21(14-24(23)33)36-26(15-25(34-36)30(37)38)18-3-1-17(2-4-18)16-35-12-11-19-13-20(5-7-22(19)29(35)42)27-9-10-28(41-27)31(39)40/h1-10,13-15H,11-12,16H2,(H,37,38)(H,39,40)
2 InChIKey InChI 1.03 OSYHMYWMHCPKMQ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(O)c2nn(c1ccc(Cl)c(Cl)c1)c(c2)c3ccc(cc3)CN5C(=S)c4ccc(cc4CC5)c6oc(C(=O)O)cc6
4 SMILES CACTVS 3.385 OC(=O)c1oc(cc1)c2ccc3C(=S)N(CCc3c2)Cc4ccc(cc4)c5cc(nn5c6ccc(Cl)c(Cl)c6)C(O)=O
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1CN2CCc3cc(ccc3C2=S)c4ccc(o4)C(=O)O)c5cc(nn5c6ccc(c(c6)Cl)Cl)C(=O)O
6 Canonical SMILES CACTVS 3.385 OC(=O)c1oc(cc1)c2ccc3C(=S)N(CCc3c2)Cc4ccc(cc4)c5cc(nn5c6ccc(Cl)c(Cl)c6)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1CN2CCc3cc(ccc3C2=S)c4ccc(o4)C(=O)O)c5cc(nn5c6ccc(c(c6)Cl)Cl)C(=O)O