Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1BV    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C41H51N7O9S/c1-24(2)56-34-21-33(28-14-15-32(55-6)25(3)35(28)43-34)57-27-20-31-37(50)44-41(39(52)46-58(53,54)40(4)17-18-40)22-26(41)12-10-8-7-9-11-13-30(38(51)48(31)23-27)42-36(49)29-16-19-47(5)45-29/h7-8,11,13-16,19,21,24,26-27,30-31H,9-10,12,17-18,20,22-23H2,1-6H3,(H,42,49)(H,44,50)(H,46,52)/b8-7+,13-11+/t26-,27-,30+,31+,41-/m1/s1
2 InChIKey InChI 1.03 ZHIQOLBHZJFLCW-QVARATBXSA-N
3 SMILES ACDLabs 12.01 O=C(NC2C=CCC=CCCC6CC6(C(=O)NS(=O)(=O)C1(C)CC1)NC(=O)C5N(C2=O)CC(Oc3c4ccc(OC)c(c4nc(OC(C)C)c3)C)C5)c7nn(cc7)C
4 SMILES CACTVS 3.370 COc1ccc2c(O[CH]3C[CH]4N(C3)C(=O)[CH](NC(=O)c5ccn(C)n5)C=CCC=CCC[CH]6C[C]6(NC4=O)C(=O)N[S](=O)(=O)C7(C)CC7)cc(OC(C)C)nc2c1C
5 SMILES OpenEye OEToolkits 1.7.6 Cc1c(ccc2c1nc(cc2OC3CC4C(=O)NC5(CC5CCC=CCC=CC(C(=O)N4C3)NC(=O)c6ccn(n6)C)C(=O)NS(=O)(=O)C7(CC7)C)OC(C)C)OC
6 Canonical SMILES CACTVS 3.370 COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@@H](NC(=O)c5ccn(C)n5)/C=C/C/C=C/CC[C@@H]6C[C@]6(NC4=O)C(=O)N[S](=O)(=O)C7(C)CC7)cc(OC(C)C)nc2c1C
7 Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(ccc2c1nc(cc2O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5CC/C=C/C/C=C/[C@@H](C(=O)N4C3)NC(=O)c6ccn(n6)C)C(=O)NS(=O)(=O)C7(CC7)C)OC(C)C)OC