BioLiP

PDB

BioLiP

PDB CCD ID:

BAY

Number of entries in BioLiP:

Chemical formula:

C64 H82 N4 O10 S2

InChI:

InChI=1S/C64H82N4O10S2/c1-41(2)55(67-59(71)49(39-79(75,76)63(5,6)7)37-47-31-21-29-45-27-17-19-33-51(45)47)61(73)65-53(35-43-23-13-11-14-24-43)57(69)58(70)54(36-44-25-15-12-16-26-44)66-62(74)56(42(3)4)68-60(72)50(40-80(77,78)64(8,9)10)38-48-32-22-30-46-28-18-20-34-52(46)48/h11-34,41-42,49-50,53-58,69-70H,35-40H2,1-10H3,(H,65,73)(H,66,74)(H,67,71)(H,68,72)/t49-,50-,53+,54+,55+,56+,57-,58-/m1/s1

InChIKey:

SLMNRLLEZHMSPU-GUGFCMTPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H]([C@@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3cccc4c3cccc4)CS(=O)(=O)C(C)(C)C)O)O)NC(=O)[C@H](Cc5cccc6c5cccc6)CS(=O)(=O)C(C)(C)C
OpenEye OEToolkits 1.5.0	CC(C)C(C(=O)NC(Cc1ccccc1)C(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)C(Cc3cccc4c3cccc4)CS(=O)(=O)C(C)(C)C)O)O)NC(=O)C(Cc5cccc6c5cccc6)CS(=O)(=O)C(C)(C)C
CACTVS 3.341	CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)C[S](=O)(=O)C(C)(C)C)C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)[C@H](O)[C@H](Cc4ccccc4)NC(=O)[C@@H](NC(=O)[C@H](Cc5cccc6ccccc56)C[S](=O)(=O)C(C)(C)C)C(C)C
ACDLabs 10.04	O=S(=O)(C(C)(C)C)CC(C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C(O)C(NC(=O)C(NC(=O)C(CS(=O)(=O)C(C)(C)C)Cc3c2ccccc2ccc3)C(C)C)Cc4ccccc4)C(C)C)Cc6c5ccccc5ccc6
CACTVS 3.341	CC(C)[CH](NC(=O)[CH](Cc1cccc2ccccc12)C[S](=O)(=O)C(C)(C)C)C(=O)N[CH](Cc3ccccc3)[CH](O)[CH](O)[CH](Cc4ccccc4)NC(=O)[CH](NC(=O)[CH](Cc5cccc6ccccc56)C[S](=O)(=O)C(C)(C)C)C(C)C

Name:

ChEMBL:

CHEMBL568883