ISDA: 3NF3

Structural Complex

Chemical ID: PRD_000997

IUPAC Name: JTH-NB72-39

Formal Charge: ?

Type: peptide-like

Physiochemical Descriptor:

Formula: C42 H74 N14 O9 S

Molecular weight: 951.190

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N~5~-[amino(iminio)methyl]-L-ornithyl-N~5~-[amino(iminio)methyl]-L-ornithyl-L-phenylalanyl-2-methyl-D-alanyl-L-alanyl-L-methionyl-L-leucylalanine
OpenEye OEToolkits	1.7.6	[[[(4S)-4-[[(2S)-5-[[azaniumylidene(azanyl)methyl]amino]-2-azanyl-pentanoyl]amino]-5-[[(2S)-1-[[2-methyl-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]pentan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CCCNC(=[NH2+])\N)CCCNC(=[NH2+])/N)Cc1ccccc1)(C)C)C)CCSC)CC(C)C)C
InChI	InChI	1.03	InChI=1S/C42H72N14O9S/c1-23(2)21-30(36(61)50-25(4)38(63)64)54-35(60)29(17-20-66-7)52-32(57)24(3)51-39(65)42(5,6)56-37(62)31(22-26-13-9-8-10-14-26)55-34(59)28(16-12-19-49-41(46)47)53-33(58)27(43)15-11-18-48-40(44)45/h8-10,13-14,23-25,27-31H,11-12,15-22,43H2,1-7H3,(H,50,61)(H,51,65)(H,52,57)(H,53,58)(H,54,60)(H,55,59)(H,56,62)(H,63,64)(H4,44,45,48)(H4,46,47,49)/p+2/t24?,25?,27-,28-,29-,30-,31-/m0/s1
InChIKey	InChI	1.03	BFWUNESYKZIURI-VLIKPSJCSA-P
SMILES_CANONICAL	CACTVS	3.370	CSCC[C@H](NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(=O)NC(C)C(O)=O
SMILES	CACTVS	3.370	CSCC[CH](NC(=O)[CH](C)NC(=O)C(C)(C)NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](N)CCCNC(N)=[NH2+])C(=O)N[CH](CC(C)C)C(=O)NC(C)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CCCNC(=[NH2+])N)N
SMILES	OpenEye OEToolkits	1.7.6	CC(C)CC(C(=O)NC(C)C(=O)O)NC(=O)C(CCSC)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCCNC(=[NH2+])N)N