ISDA: 6U2F

Structural Complex

Chemical ID: PRD_002363

IUPAC Name: ?

Formal Charge: ?

Type: peptide-like

Physiochemical Descriptor:

Formula: C73 H120 N20 O13

Molecular weight: 1485.860

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[[[(4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-[2-[[(2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-2-[[(2~{S})-4-azanyl-2-[[(2~{S})-2-[(1-azanyl-4-phenyl-cyclohexyl)carbonylamino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-6-carbamimidamido-hexanoyl]amino]-3-methyl-pentanoyl]amino]ethanoylamino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C73H118N20O13/c1-9-44(8)60(68(103)84-40-59(95)85-53(34-41(2)3)63(98)89-55(36-43(6)7)65(100)88-52(69(104)105)26-19-33-82-72(78)79)93-62(97)51(25-16-18-32-81-71(76)77)86-61(96)50(24-15-17-31-74)87-64(99)54(35-42(4)5)90-67(102)57(38-58(75)94)91-66(101)56(37-47-39-83-49-23-14-13-22-48(47)49)92-70(106)73(80)29-27-46(28-30-73)45-20-11-10-12-21-45/h10-14,20-23,39,41-44,46,50-57,60,83H,9,15-19,24-38,40,74,80H2,1-8H3,(H2,75,94)(H,84,103)(H,85,95)(H,86,96)(H,87,99)(H,88,100)(H,89,98)(H,90,102)(H,91,101)(H,92,106)(H,93,97)(H,104,105)(H4,76,77,81)(H4,78,79,82)/p+2/t44-,46-,50-,51-,52-,53-,54-,55-,56-,57-,60-,73+/m0/s1
InChIKey	InChI	1.06	GNPNHJBMXRSFCP-VVMRGPAKSA-P
SMILES_CANONICAL	CACTVS	3.385	CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(N)=N)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@]3(N)CC[C@H](CC3)c4ccccc4)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(O)=O
SMILES	CACTVS	3.385	CC[CH](C)[CH](NC(=O)[CH](CCCCNC(N)=N)NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(N)=O)NC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)[C]3(N)CC[CH](CC3)c4ccccc4)C(=O)NCC(=O)N[CH](CC(C)C)C(=O)N[CH](CC(C)C)C(=O)N[CH](CCCNC(N)=[NH2+])C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[H]/N=C(\N)/NCCCC[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)C3(CCC(CC3)c4ccccc4)N
SMILES	OpenEye OEToolkits	2.0.7	CCC(C)C(C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=[NH2+])N)C(=O)O)NC(=O)C(CCCCNC(=N)N)NC(=O)C(CCCC[NH3+])NC(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C3(CCC(CC3)c4ccccc4)N