ISDA: 8ADG

Structural Complex

Chemical ID: PRD_002424

IUPAC Name: Darobactin 22

Formal Charge: ?

Type: peptide-like

Physiochemical Descriptor:

Formula: C53 H67 N15 O11

Molecular weight: 1090.193

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	3.1.0.0	3-[(5~{R},17~{R},20~{R},23~{S},26~{S},29~{S})-29-[[(2~{R})-5-[[azaniumylidene(azanyl)methyl]amino]-1-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamoyl]-17-azanyl-20-(2-azanyl-2-oxidanylidene-ethyl)-26-[(1~{S})-1-oxidanylethyl]-18,21,24,27-tetrakis(oxidanylidene)-6-oxa-2,13,19,22,25,28-hexazahexacyclo[29.3.1.0^{4,34}.0^{5,23}.0^{7,12}.0^{11,15}]pentatriaconta-1(35),3,7,9,11,14,31,33-octaen-30-yl]propylazanium

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C53H65N15O11/c1-24(69)41-49(74)67-43(50(75)63-35(11-6-16-59-53(57)58)47(72)65-38(52(77)78)19-27-21-60-34-10-3-2-7-28(27)34)29(9-5-15-54)25-13-14-31-32(23-61-36(31)18-25)45-44(51(76)66-41)68-48(73)37(20-40(56)70)64-46(71)33(55)17-26-22-62-42-30(26)8-4-12-39(42)79-45/h2-4,7-8,10,12-14,18,21-24,29,33,35,37-38,41,43-45,60-62,69H,5-6,9,11,15-17,19-20,54-55H2,1H3,(H2,56,70)(H,63,75)(H,64,71)(H,65,72)(H,66,76)(H,67,74)(H,68,73)(H,77,78)(H4,57,58,59)/p+2/t24-,29+,33+,35+,37+,38-,41-,43-,44-,45+/m0/s1
InChIKey	InChI	1.06	VGHHVOGSGVMNKK-BTPZIDHDSA-P
SMILES_CANONICAL	CACTVS	3.385	C[C@H](O)[C@@H]1NC(=O)[C@H]2NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)Cc3c[nH]c4c(O[C@@H]2c5c[nH]c6cc(ccc56)[C@@H](CCC[NH3+])[C@H](NC1=O)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc7c[nH]c8ccccc78)C(O)=O)cccc34
SMILES	CACTVS	3.385	C[CH](O)[CH]1NC(=O)[CH]2NC(=O)[CH](CC(N)=O)NC(=O)[CH](N)Cc3c[nH]c4c(O[CH]2c5c[nH]c6cc(ccc56)[CH](CCC[NH3+])[CH](NC1=O)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](Cc7c[nH]c8ccccc78)C(O)=O)cccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]([C@H]1C(=O)N[C@@H](C(c2ccc3c(c2)[nH]cc3[C@@H]4[C@@H](C(=O)N1)NC(=O)[C@H](NC(=O)[C@@H](Cc5c[nH]c6c5cccc6O4)N)CC(=O)N)CCC[NH3+])C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](Cc7c[nH]c8c7cccc8)C(=O)O)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C1C(=O)NC(C(c2ccc3c(c2)[nH]cc3C4C(C(=O)N1)NC(=O)C(NC(=O)C(Cc5c[nH]c6c5cccc6O4)N)CC(=O)N)CCC[NH3+])C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(Cc7c[nH]c8c7cccc8)C(=O)O)O