BioLiP

PDB

BioLiP

PDB CCD ID:

XZW

Number of entries in BioLiP:

Chemical formula:

C72 H91 F N8 O14 S

InChI:

InChI=1S/C72H91FN8O14S/c1-44-64(96-43-75-44)48-21-22-49(39-74-66(83)55-38-52(82)41-81(55)68(85)65(71(2,3)4)76-70(87)72(73)29-30-72)58(35-48)93-33-15-31-79-40-51(77-78-79)42-94-53-25-23-46(24-26-53)56(27-19-45-20-28-57(88-5)59(34-45)89-6)95-69(86)54-18-13-14-32-80(54)67(84)62(47-16-11-10-12-17-47)50-36-60(90-7)63(92-9)61(37-50)91-8/h20-26,28,34-37,40,43,47,52,54-56,62,65,82H,10-19,27,29-33,38-39,41-42H2,1-9H3,(H,74,83)(H,76,87)/t52-,54+,55+,56-,62+,65-/m1/s1

InChIKey:

FKTLFLSCPIJSAI-RXUWPDNZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](C3CCCCC3)c4cc(OC)c(OC)c(OC)c4)c5ccc(OCc6cn(CCCOc7cc(ccc7CNC(=O)[C@@H]8C[C@@H](O)CN8C(=O)[C@@H](NC(=O)C9(F)CC9)C(C)(C)C)c%10scnc%10C)nn6)cc5)cc1OC
CACTVS 3.385	COc1ccc(CC[CH](OC(=O)[CH]2CCCCN2C(=O)[CH](C3CCCCC3)c4cc(OC)c(OC)c(OC)c4)c5ccc(OCc6cn(CCCOc7cc(ccc7CNC(=O)[CH]8C[CH](O)CN8C(=O)[CH](NC(=O)C9(F)CC9)C(C)(C)C)c%10scnc%10C)nn6)cc5)cc1OC
OpenEye OEToolkits 2.0.7	Cc1c(scn1)c2ccc(c(c2)OCCCn3cc(nn3)COc4ccc(cc4)C(CCc5ccc(c(c5)OC)OC)OC(=O)C6CCCCN6C(=O)C(c7cc(c(c(c7)OC)OC)OC)C8CCCCC8)CNC(=O)C9CC(CN9C(=O)C(C(C)(C)C)NC(=O)C1(CC1)F)O
OpenEye OEToolkits 2.0.7	Cc1c(scn1)c2ccc(c(c2)OCCCn3cc(nn3)COc4ccc(cc4)[C@@H](CCc5ccc(c(c5)OC)OC)OC(=O)[C@@H]6CCCCN6C(=O)[C@H](c7cc(c(c(c7)OC)OC)OC)C8CCCCC8)CNC(=O)[C@@H]9C[C@H](CN9C(=O)[C@H](C(C)(C)C)NC(=O)C1(CC1)F)O

Name:

[(1~{R})-3-(3,4-dimethoxyphenyl)-1-[4-[[1-[3-[2-[[[(2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidin-2-yl]carbonylamino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]propyl]-1,2,3-triazol-4-yl]methoxy]phenyl]propyl] (2~{S})-1-[(2~{S})-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate