BioLiP

PDB

BioLiP

PDB CCD ID:

BKU

Number of entries in BioLiP:

Chemical formula:

C38 H54 Cl N3 O10 S2

InChI:

InChI=1S/C38H54ClN3O10S2/c1-21-13-12-14-28(49-10)38(47)19-27(50-35(46)40-38)22(2)33-37(6,52-33)29(51-34(45)23(3)41(7)31(44)20-36(4,5)54-53-11)18-30(43)42(8)25-16-24(15-21)17-26(48-9)32(25)39/h12-14,16-17,22-23,27-29,33,47H,15,18-20H2,1-11H3,(H,40,46)/b14-12+,21-13+/t22-,23-,27-,28-,29-,33-,37+,38+/m0/s1

InChIKey:

SGYGJRKOIZZIEK-TUXWXYFASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1C2CC(C(C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)CC(C)(C)SSC)C)C)OC)(NC(=O)O2)O
OpenEye OEToolkits 2.0.6	C[C@H]1[C@@H]2C[C@@]([C@H](/C=C/C=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)C[C@@H]([C@@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CC(C)(C)SSC)C)C)OC)(NC(=O)O2)O
CACTVS 3.385	CO[C@H]1\C=C\C=C(/C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CC(C)(C)SSC)[C@@]3(C)O[C@H]3[C@@H](C)[C@@H]4C[C@]1(O)NC(=O)O4
ACDLabs 12.01	c42cc(OC)c(Cl)c(N(C)C(=O)CC(C1(C)OC1C(C)C3OC(NC(C(OC)C=CC=C(C2)C)(C3)O)=O)OC(=O)C(C)N(C)C(=O)CC(C)(C)SSC)c4
CACTVS 3.385	CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[CH](OC(=O)[CH](C)N(C)C(=O)CC(C)(C)SSC)[C]3(C)O[CH]3[CH](C)[CH]4C[C]1(O)NC(=O)O4

Name:

(1S,2S,3S,5R,6S,16E,18E,20S,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl (2S)-2-{methyl[3-methyl-3-(methyldisulfanyl)butanoyl]amino}propanoate (non-preferred name)