Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : 678    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H14BrN3O3/c18-12-4-8(5-15(22)23)3-11(16(12)24)14-7-10-6-9(17(19)20)1-2-13(10)21-14/h1-4,6-7,21,24H,5H2,(H3,19,20)(H,22,23)/p-1
2 InChIKey InChI 1.03 VIZNZQTZRMTYPZ-UHFFFAOYSA-M
3 SMILES ACDLabs 10.04 [O-]C(=O)Cc3cc(c2cc1cc(ccc1n2)\C(=[NH2+])N)c([O-])c(Br)c3
4 SMILES CACTVS 3.341 NC(=[NH2+])c1ccc2[nH]c(cc2c1)c3cc(CC([O-])=O)cc(Br)c3[O-]
5 SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1C(=[NH2+])N)cc([nH]2)c3cc(cc(c3[O-])Br)CC(=O)[O-]
6 Canonical SMILES CACTVS 3.341 NC(=[NH2+])c1ccc2[nH]c(cc2c1)c3cc(CC([O-])=O)cc(Br)c3[O-]
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1C(=[NH2+])N)cc([nH]2)c3cc(cc(c3[O-])Br)CC(=O)[O-]