C290H463N21O40 | MD Topology | NMR | X-Ray

Visualize with JSmol

Processing Information

QM Processing Stage

Click table to toggle details.

Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

Angles
Dihedrals

Data

Current Processing StateTemplate
Total Processing TimeNA (hh:mm:ss)

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ZN58
FormulaC290H463N21O40
IUPAC InChI Key
BJRVCEKFIYDHSF-IQYZRDMPSA-N
IUPAC InChI
InChI=1S/C290H463N21O40/c1-11-21-31-41-51-61-71-81-91-101-111-121-151-211-342-281(332)251(291)191-131-141-201-293-263(314)233-173-162-182-242(222-233)272(323)304-253(283(334)344-213-153-123-113-103-93-83-73-63-53-43-33-23-13-3)193-133-143-203-295-265(316)235-175-164-184-244(224-235)274(325)306-255(285(336)346-215-155-125-115-105-95-85-75-65-55-45-35-25-15-5)195-135-145-205-297-267(318)237-177-166-186-246(226-237)276(327)308-257(287(338)348-217-157-127-117-107-97-87-77-67-57-47-37-27-17-7)197-137-147-207-299-269(320)239-179-168-188-248(228-239)278(329)310-259(289(340)350-219-159-129-119-109-99-89-79-69-59-49-39-29-19-9)199-139-149-209-301-271(322)241-181-170-190-250(230-241)280(331)311-260(290(341)351-220-160-130-120-110-100-90-80-70-60-50-40-30-20-10)200-140-150-210-302-270(321)240-180-169-189-249(229-240)279(330)309-258(288(339)349-218-158-128-118-108-98-88-78-68-58-48-38-28-18-8)198-138-148-208-300-268(319)238-178-167-187-247(227-238)277(328)307-256(286(337)347-216-156-126-116-106-96-86-76-66-56-46-36-26-16-6)196-136-146-206-298-266(317)236-176-165-185-245(225-236)275(326)305-254(284(335)345-214-154-124-114-104-94-84-74-64-54-44-34-24-14-4)194-134-144-204-296-264(315)234-174-163-183-243(223-234)273(324)303-252(192-132-142-202-294-262(313)232-172-161-171-231(221-232)261(292)312)282(333)343-212-152-122-112-102-92-82-72-62-52-42-32-22-12-2/h161-190,221-230,251-260H,11-160,191-220,291H2,1-10H3,(H2,292,312)(H,293,314)(H,294,313)(H,295,316)(H,296,315)(H,297,318)(H,298,317)(H,299,320)(H,300,319)(H,301,322)(H,302,321)(H,303,324)(H,304,323)(H,305,326)(H,306,325)(H,307,328)(H,308,327)(H,309,330)(H,310,329)(H,311,331)/t251-,252-,253-,254-,255-,256-,257-,258-,259-,260-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCCOC(=O)[C@@H](NC(=O)c1cccc(c1)C(=O)NCCCC[C@@H](C(=O)OCCCCCCCCCCCCCCC)NC(=O)c1cccc(c1)C(=O)NCCCC[C@@H](C(=O)OCCCCCCCCCCCCCCC)NC(=O)c1cccc(c1)C(=O)NCCCC[C@@H](C(=O)OCCCCCCCCCCCCCCC)NC(=O)c1cccc(c1)C(=O)NCCCC[C@@H](C(=O)OCCCCCCCCCCCCCCC)NC(=O)c1cccc(c1)C(=O)NCCCC[C@@H](C(=O)OCCCCCCCCCCCCCCC)N)CCCCNC(=O)c1cccc(c1)C(=O)N[C@H](C(=O)OCCCCCCCCCCCCCCC)CCCCNC(=O)c1cccc(c1)C(=O)N[C@H](C(=O)OCCCCCCCCCCCCCCC)CCCCNC(=O)c1cccc(c1)C(=O)N[C@H](C(=O)OCCCCCCCCCCCCCCC)CCCCNC(=O)c1cccc(c1)C(=O)N[C@H](C(=O)OCCCCCCCCCCCCCCC)CCCCNC(=O)c1cccc(c1)C(=O)N
Number of atoms814
Net Charge0
Forcefieldmultiple
Molecule ID569104
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History