Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : 618    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C25H32N6O3S/c1-15-14-19(31(29-15)17-10-7-6-8-11-17)28-23(33)21-25(3,4)35-20-13-9-12-18(24(34)30(20)21)27-22(32)16(2)26-5/h6-12,14,16,18,20-21,26H,13H2,1-5H3,(H,27,32)(H,28,33)/t16-,18+,20+,21+/m0/s1
2 InChIKey InChI 1.03 WIYCWFZPNIUIGJ-RCVZYCBYSA-N
3 SMILES ACDLabs 10.04 O=C4N3C(C(=O)Nc2cc(nn2c1ccccc1)C)C(SC3CC=CC4NC(=O)C(NC)C)(C)C
4 SMILES CACTVS 3.341 CN[CH](C)C(=O)N[CH]1C=CC[CH]2SC(C)(C)[CH](N2C1=O)C(=O)Nc3cc(C)nn3c4ccccc4
5 SMILES OpenEye OEToolkits 1.5.0 Cc1cc(n(n1)c2ccccc2)NC(=O)C3C(SC4N3C(=O)C(C=CC4)NC(=O)C(C)NC)(C)C
6 Canonical SMILES CACTVS 3.341 CN[C@@H](C)C(=O)N[C@@H]1C=CC[C@H]2SC(C)(C)[C@H](N2C1=O)C(=O)Nc3cc(C)nn3c4ccccc4
7 Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cc(n(n1)c2ccccc2)NC(=O)[C@@H]3C(S[C@H]4N3C(=O)[C@@H](C=CC4)NC(=O)[C@H](C)NC)(C)C