ISDA: 5WGQ

Structural Complex

Chemical ID: PRD_002318

IUPAC Name: SRC2-BCP1

Formal Charge: ?

Type: peptide-like

Physiochemical Descriptor:

Formula: C64 H109 N19 O15

Molecular weight: 1384.669

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[(5~{S})-5-[[(2~{S})-2-acetamido-3-(1~{H}-imidazol-3-ium-4-yl)propanoyl]amino]-6-[[(1~{S},4~{S},7~{S},10~{S},19~{S},22~{S},25~{S},28~{S})-25-(3-azanyl-3-oxidanylidene-propyl)-28-[[(2~{S})-1-azanyl-3-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoyl]-4-(1~{H}-imidazol-3-ium-4-ylmethyl)-10,19-dimethyl-7,22-bis(2-methylpropyl)-3,6,9,20,23,26,30,36-octakis(oxidanylidene)-2,5,8,21,24,27,37-heptaza-31-azoniabicyclo[17.16.2]heptatriacontan-10-yl]amino]-6-oxidanylidene-hexyl]azanium

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C64H105N19O15/c1-36(2)26-44-54(90)76-43(20-21-50(66)86)53(89)78-48(58(94)79-49(33-84)52(67)88)30-51(87)70-25-17-13-19-42-60(96)83-63(6,61(97)80-44)22-14-10-8-9-11-15-23-64(7,62(98)81-45(27-37(3)4)55(91)77-47(57(93)75-42)29-40-32-69-35-72-40)82-59(95)41(18-12-16-24-65)74-56(92)46(73-38(5)85)28-39-31-68-34-71-39/h31-32,34-37,41-49,84H,8-30,33,65H2,1-7H3,(H2,66,86)(H2,67,88)(H,68,71)(H,69,72)(H,70,87)(H,73,85)(H,74,92)(H,75,93)(H,76,90)(H,77,91)(H,78,89)(H,79,94)(H,80,97)(H,81,98)(H,82,95)(H,83,96)/p+4/t41-,42-,43-,44-,45-,46-,47-,48-,49-,63-,64-/m0/s1
InChIKey	InChI	1.06	UEDVNZQGYIBGES-KVKGALCBSA-R
SMILES_CANONICAL	CACTVS	3.385	CC(C)C[C@@H]1NC(=O)[C@]2(C)CCCCCCCC[C@](C)(NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc3c[nH]c[nH+]3)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c[nH+]4)C(=O)N[C@@H](CCCC[NH2+]C(=O)C[C@H](NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(N)=O)C(=O)N2
SMILES	CACTVS	3.385	CC(C)C[CH]1NC(=O)[C]2(C)CCCCCCCC[C](C)(NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](Cc3c[nH]c[nH+]3)NC(C)=O)C(=O)N[CH](CC(C)C)C(=O)N[CH](Cc4c[nH]c[nH+]4)C(=O)N[CH](CCCC[NH2+]C(=O)C[CH](NC(=O)[CH](CCC(N)=O)NC1=O)C(=O)N[CH](CO)C(N)=O)C(=O)N2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[NH2+]CCCC[C@H]2C(=O)N[C@@](CCCCCCCC[C@](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)Cc3c[nH]c[nH+]3)CC(C)C)(C)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc4c[nH]c[nH+]4)NC(=O)C)(C(=O)N1)C)C(=O)N[C@@H](CO)C(=O)N)CCC(=O)N
SMILES	OpenEye OEToolkits	2.0.7	CC(C)CC1C(=O)NC(C(=O)NC(CC(=O)[NH2+]CCCCC2C(=O)NC(CCCCCCCCC(C(=O)NC(C(=O)NC(C(=O)N2)Cc3c[nH]c[nH+]3)CC(C)C)(C)NC(=O)C(CCCC[NH3+])NC(=O)C(Cc4c[nH]c[nH+]4)NC(=O)C)(C(=O)N1)C)C(=O)NC(CO)C(=O)N)CCC(=O)N