BioLiP

PDB

BioLiP

PDB CCD ID:

Y6T

Number of entries in BioLiP:

Chemical formula:

C55 H73 N5 O25 S3

InChI:

InChI=1S/C55H73N5O25S3/c1-3-30-20-33(51(67)56-17-10-15-34-26-60(59-58-34)18-16-42(62)57-37-24-35(86(71,72)73)21-32-22-36(87(74,75)76)25-41(43(32)37)88(77,78)79)23-38(48(30)85-54-47(66)46(65)44(63)28(2)80-54)82-55-50(84-53(70)31-13-8-5-9-14-31)49(45(64)40(27-61)83-55)81-39(52(68)69)19-29-11-6-4-7-12-29/h5,8-9,13-14,21-22,24-26,28-30,33,38-40,44-50,54-55,61,63-66H,3-4,6-7,10-12,15-20,23,27H2,1-2H3,(H,56,67)(H,57,62)(H,68,69)(H,71,72,73)(H,74,75,76)(H,77,78,79)/t28-,30-,33+,38+,39-,40+,44+,45-,46+,47-,48+,49-,50+,54-,55+/m0/s1

InChIKey:

KCVSXMVECGDAAA-MKYNXKBWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[CH]1C[CH](C[CH](O[CH]2O[CH](CO)[CH](O)[CH](O[CH](CC3CCCCC3)C(O)=O)[CH]2OC(=O)c4ccccc4)[CH]1O[CH]5O[CH](C)[CH](O)[CH](O)[CH]5O)C(=O)NCCCc6cn(CCC(=O)Nc7cc(cc8cc(cc(c78)[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O)nn6
OpenEye OEToolkits 2.0.7	CCC1CC(CC(C1OC2C(C(C(C(O2)C)O)O)O)OC3C(C(C(C(O3)CO)O)OC(CC4CCCCC4)C(=O)O)OC(=O)c5ccccc5)C(=O)NCCCc6cn(nn6)CCC(=O)Nc7cc(cc8c7c(cc(c8)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
CACTVS 3.385	CC[C@H]1C[C@H](C[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(O)=O)[C@H]2OC(=O)c4ccccc4)[C@@H]1O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)C(=O)NCCCc6cn(CCC(=O)Nc7cc(cc8cc(cc(c78)[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O)nn6
OpenEye OEToolkits 2.0.7	CC[C@H]1C[C@H](C[C@H]([C@@H]1O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H](CC4CCCCC4)C(=O)O)OC(=O)c5ccccc5)C(=O)NCCCc6cn(nn6)CCC(=O)Nc7cc(cc8c7c(cc(c8)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

Name:

(2~{S})-3-cyclohexyl-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(1~{R},2~{R},3~{S},5~{R})-3-ethyl-2-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-[3-[1-[3-oxidanylidene-3-[(3,6,8-trisulfonaphthalen-1-yl)amino]propyl]-1,2,3-triazol-4-yl]propylcarbamoyl]cyclohexyl]oxy-6-(hydroxymethyl)-5-oxidanyl-3-(phenylcarbonyloxy)oxan-4-yl]oxy-propanoic acid