ISDA: 1dlz

Structural Complex

Chemical ID: PRD_000159

IUPAC Name: Zervamicin IIB

Formal Charge: ?

Type: peptide-like

Physiochemical Descriptor:

Formula: C90 H139 N19 O22

Molecular weight: 1839.181

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	1.7.6	(2S)-2-[[(2S,4R)-1-[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-pentanoyl]amino]-5-azanyl-5-oxidanylidene-pentanoyl]amino]-2-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-2-methyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-2-methyl-propanoyl]-4-oxidanyl-pyrrolidin-2-yl]carbonylamino]-N-[2-methyl-1-[(2S,4R)-2-[[2-methyl-1-oxidanylidene-1-[(2S)-2-[[(2S)-1-oxidanyl-3-phenyl-propan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]pentanediamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C90H139N19O22/c1-19-48(6)68(99-71(117)62(94-51(9)112)40-53-43-93-58-31-26-25-30-57(53)58)78(124)97-60(34-36-67(92)116)73(119)106-90(18,21-3)82(128)101-69(49(7)20-2)79(125)100-70(50(8)111)80(126)105-86(10,11)81(127)98-61(38-47(4)5)74(120)103-89(16,17)84(130)108-44-55(113)41-64(108)76(122)96-59(33-35-66(91)115)72(118)102-88(14,15)85(131)109-45-56(114)42-65(109)77(123)104-87(12,13)83(129)107-37-27-32-63(107)75(121)95-54(46-110)39-52-28-23-22-24-29-52/h22-26,28-31,43,47-50,54-56,59-65,68-70,93,110-111,113-114H,19-21,27,32-42,44-46H2,1-18H3,(H2,91,115)(H2,92,116)(H,94,112)(H,95,121)(H,96,122)(H,97,124)(H,98,127)(H,99,117)(H,100,125)(H,101,128)(H,102,118)(H,103,120)(H,104,123)(H,105,126)(H,106,119)/t48-,49-,50+,54-,55+,56+,59-,60-,61-,62-,63-,64-,65-,68-,69-,70-,90+/m0/s1
InChIKey	InChI	1.03	ORHLIQNDLPNECR-HEJKFCQRSA-N
SMILES_CANONICAL	CACTVS	3.370	CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@](C)(CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N4C[C@H](O)C[C@H]4C(=O)NC(C)(C)C(=O)N5CCC[C@H]5C(=O)N[C@H](CO)Cc6ccccc6
SMILES	CACTVS	3.370	CC[CH](C)[CH](NC(=O)[CH](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[CH](CCC(N)=O)C(=O)N[C](C)(CC)C(=O)N[CH]([CH](C)CC)C(=O)N[CH]([CH](C)O)C(=O)NC(C)(C)C(=O)N[CH](CC(C)C)C(=O)NC(C)(C)C(=O)N3C[CH](O)C[CH]3C(=O)N[CH](CCC(N)=O)C(=O)NC(C)(C)C(=O)N4C[CH](O)C[CH]4C(=O)NC(C)(C)C(=O)N5CCC[CH]5C(=O)N[CH](CO)Cc6ccccc6
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@](C)(CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)NC(C)(C)C(=O)N2C[C@@H](C[C@H]2C(=O)NC(C)(C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc4ccccc4)CO)O)O)NC(=O)[C@H](Cc5c[nH]c6c5cccc6)NC(=O)C
SMILES	OpenEye OEToolkits	1.7.6	CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)NC(C)(CC)C(=O)NC(C(C)CC)C(=O)NC(C(C)O)C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)N1CC(CC1C(=O)NC(CCC(=O)N)C(=O)NC(C)(C)C(=O)N2CC(CC2C(=O)NC(C)(C)C(=O)N3CCCC3C(=O)NC(Cc4ccccc4)CO)O)O)NC(=O)C(Cc5c[nH]c6c5cccc6)NC(=O)C