ISDA: 7QQ3

Structural Complex

Chemical ID: PRD_002442

IUPAC Name: Myxovalargin A

Formal Charge: ?

Type: peptide-like

Physiochemical Descriptor:

Formula: C81 H138 N21 O17

Molecular weight: 1678.093

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[azanyl-[[(4~{R})-5-[[(2~{S})-1-[[(2~{R})-1-[[(~{E})-1-[[(2~{R})-1-[[(2~{R})-1-(4-carbamimidamidobutylamino)-3-methyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-pent-2-en-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-4-[[2-[[(2~{R})-2-[[(3~{S})-3-(4-hydroxyphenyl)-3-[[(2~{R})-3-methyl-2-[[(2~{R})-3-methyl-2-[[(2~{S})-2-[methyl-[(2~{S})-2-[[3-methyl-2-(3-methylbutanoylamino)but-2-enoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-but-2-enoyl]amino]-5-oxidanylidene-pentyl]amino]methylidene]azanium

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C81H137N21O17/c1-25-47(18)64(76(116)89-48(19)66(106)101-65(81(22,23)119)77(117)86-34-26-27-35-87-79(82)83)100-75(115)63(46(16)17)99-74(114)62(45(14)15)96-68(108)53(29-28-36-88-80(84)85)91-70(110)59(42(8)9)97-72(112)58(41(6)7)94-56(105)38-54(51-30-32-52(103)33-31-51)92-71(111)60(43(10)11)98-73(113)61(44(12)13)95-67(107)50(21)102(24)78(118)49(20)90-69(109)57(40(4)5)93-55(104)37-39(2)3/h30-33,39,41,43-46,48-50,53-54,58,60-63,65,103,119H,25-29,34-38H2,1-24H3,(H,86,117)(H,89,116)(H,90,109)(H,91,110)(H,92,111)(H,93,104)(H,94,105)(H,95,107)(H,96,108)(H,97,112)(H,98,113)(H,99,114)(H,100,115)(H,101,106)(H4,82,83,87)(H4,84,85,88)/p+1/b64-47+/t48-,49+,50+,53-,54+,58-,60-,61-,62+,63-,65+/m1/s1
InChIKey	InChI	1.06	HWLJLKDUPPGOEO-YNCHCJFZSA-O
SMILES_CANONICAL	CACTVS	3.385	CC/C(C)=C(/NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)C(NC(=O)[C@H](NC(=O)C[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)C(NC(=O)CC(C)C)=C(C)C)C(C)C)C(C)C)c1ccc(O)cc1)C(C)C)=C(C)C)C(C)C)C(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](C(=O)NCCCCNC(N)=N)C(C)(C)O
SMILES	CACTVS	3.385	CCC(C)=C(NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)C(NC(=O)[CH](NC(=O)C[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](C)N(C)C(=O)[CH](C)NC(=O)C(NC(=O)CC(C)C)=C(C)C)C(C)C)C(C)C)c1ccc(O)cc1)C(C)C)=C(C)C)C(C)C)C(C)C)C(=O)N[CH](C)C(=O)N[CH](C(=O)NCCCCNC(N)=N)C(C)(C)O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[H]/N=C(\N)/NCCCCNC(=O)[C@@H](C(C)(C)O)NC(=O)[C@@H](C)NC(=O)/C(=C(/C)\CC)/NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCCNC(=[NH2+])N)NC(=O)C(=C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](c1ccc(cc1)O)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)C(=C(C)C)NC(=O)CC(C)C
SMILES	OpenEye OEToolkits	2.0.7	CCC(=C(C(=O)NC(C)C(=O)NC(C(=O)NCCCCNC(=N)N)C(C)(C)O)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(=C(C)C)NC(=O)C(C(C)C)NC(=O)CC(c1ccc(cc1)O)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C)N(C)C(=O)C(C)NC(=O)C(=C(C)C)NC(=O)CC(C)C)C