ISDA: 1JJZ

Structural Complex

Chemical ID: PRD_000749

IUPAC Name: KALATA B1

Formal Charge: ?

Type: peptide-like

Physiochemical Descriptor:

Formula: C117 H180 N35 O39 S6

Molecular weight: 2893.282

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C117H179N35O39S6/c1-49(2)32-65-114(189)150-29-18-24-75(150)105(180)144-86(51(5)6)108(183)137-68-43-192-196-48-73(103(178)148-89(54(10)155)111(186)132-61(22-16-28-122-117(120)121)95(170)133-63(34-77(118)159)93(168)125-40-81(163)130-65)138-109(184)87(52(7)8)145-106(181)76-25-19-30-151(76)115(190)66(33-58-36-123-60-21-15-14-20-59(58)60)135-98(173)67(42-153)136-100(175)71-46-195-197-47-72(141-112(187)90(55(11)156)146-96(171)62(26-27-84(166)167)129-80(162)39-126-94(68)169)102(177)143-85(50(3)4)107(182)128-37-79(161)124-38-83(165)142-88(53(9)154)110(185)139-70-45-194-193-44-69(101(176)147-91(56(12)157)113(188)140-71)131-82(164)41-127-104(179)74-23-17-31-152(74)116(191)92(57(13)158)149-97(172)64(35-78(119)160)134-99(70)174/h14-15,20-21,36,49-57,61-76,85-92,123,153-158H,16-19,22-35,37-48H2,1-13H3,(H2,118,159)(H2,119,160)(H,124,161)(H,125,168)(H,126,169)(H,127,179)(H,128,182)(H,129,162)(H,130,163)(H,131,164)(H,132,186)(H,133,170)(H,134,174)(H,135,173)(H,136,175)(H,137,183)(H,138,184)(H,139,185)(H,140,188)(H,141,187)(H,142,165)(H,143,177)(H,144,180)(H,145,181)(H,146,171)(H,147,176)(H,148,178)(H,149,172)(H,166,167)(H4,120,121,122)/p+1/t53-,54-,55-,56-,57-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,85+,86+,87+,88+,89+,90+,91+,92+/m1/s1
InChIKey	InChI	1.03	OCEOWOWLMOUFDL-XREWKEJESA-O
SMILES_CANONICAL	CACTVS	3.370	CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]3CCCN3C1=O)C(C)C)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]4CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]5CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC4=O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N6CCC[C@H]6C(=O)NCC(=O)N5)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc7c[nH]c8ccccc78)C(=O)N9CCC[C@H]9C(=O)N[C@@H](C(C)C)C(=O)N2)[C@@H](C)O
SMILES	CACTVS	3.370	CC(C)C[CH]1NC(=O)CNC(=O)[CH](CC(N)=O)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](NC(=O)[CH]2CSSC[CH](NC(=O)[CH](NC(=O)[CH]3CCCN3C1=O)C(C)C)C(=O)NCC(=O)N[CH](CCC(O)=O)C(=O)N[CH]([CH](C)O)C(=O)N[CH]4CSSC[CH](NC(=O)[CH](NC(=O)[CH]5CSSC[CH](NC(=O)[CH](NC(=O)CNC(=O)CNC(=O)[CH](NC4=O)C(C)C)[CH](C)O)C(=O)N[CH](CC(N)=O)C(=O)N[CH]([CH](C)O)C(=O)N6CCC[CH]6C(=O)NCC(=O)N5)[CH](C)O)C(=O)N[CH](CO)C(=O)N[CH](Cc7c[nH]c8ccccc78)C(=O)N9CCC[CH]9C(=O)N[CH](C(C)C)C(=O)N2)[CH](C)O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@H]([C@H]1C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H]3CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N1)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N[C@H](C(=O)N4)C(C)C)CC(C)C)CC(=O)N)CCCNC(=[NH2+])N)[C@@H](C)O)NC(=O)[C@@H](NC(=O)[C@@H]6CCCN6C(=O)[C@@H](NC(=O)[C@@H](NC3=O)CO)Cc7c[nH]c8c7cccc8)C(C)C)CCC(=O)O)[C@@H](C)O)[C@@H](C)O)NC(=O)CNC(=O)[C@@H]9CCCN9C(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC(=O)N)[C@@H](C)O)O
SMILES	OpenEye OEToolkits	1.7.6	CC(C)CC1C(=O)N2CCCC2C(=O)NC(C(=O)NC3CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CC(=O)N)CCCNC(=[NH2+])N)C(C)O)NC(=O)C(NC(=O)C4CCCN4C(=O)C(NC(=O)C(NC(=O)C5CSSCC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC6CSSCC(C(=O)NC(C(=O)N5)C(C)O)NC(=O)CNC(=O)C7CCCN7C(=O)C(NC(=O)C(NC6=O)CC(=O)N)C(C)O)C(C)O)C(C)C)NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCC(=O)O)C(C)O)CO)Cc8c[nH]c9c8cccc9)C(C)C)C(C)C

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