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BODIPY® TMR-NMU   Click here for help

GtoPdb Ligand ID: 3858

Compound class: Peptide
Comment: BODIPY® TMR is a yellow fluorescing fluorophore, used as an imaging reagent. In this case the fluorophore labels human neuromedin U peptide.
2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES OCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)O)CC(=O)N)CCCN=C(N)N)CCCN=C(N)N)Cc1ccccc1)CC(C)C)Cc1ccccc1)Cc1ccc(cc1)O)CCCN=C(N)N)CO)CCC(=O)N)NC(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(Cc1ccccc1)N)CCCN=C(N)N)CC(=O)O)CCC(=O)O)CCC(=O)O)Cc1ccccc1)CCC(=O)N)CO)Cc1ccccc1)C
Isomeric SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChI InChI=1S/C141H202N40O39/c1-74(2)61-93(124(206)171-97(65-80-33-17-9-18-34-80)127(209)168-92(40-24-58-157-141(152)153)135(217)180-59-25-41-104(180)132(214)167-86(38-22-56-155-139(148)149)117(199)175-100(137(219)220)68-108(145)188)169-128(210)98(66-81-35-19-10-20-36-81)172-125(207)94(67-82-43-45-83(185)46-44-82)160-109(189)70-158-116(198)85(37-21-55-154-138(146)147)162-131(213)102(72-183)177-120(202)88(47-51-106(143)186)166-130(212)101(71-182)176-114(196)76(5)159-123(205)95(63-78-29-13-7-14-30-78)173-133(215)105-42-26-60-181(105)136(218)103(73-184)178-121(203)89(48-52-107(144)187)164-126(208)96(64-79-31-15-8-16-32-79)170-119(201)91(50-54-111(192)193)163-118(200)90(49-53-110(190)191)165-129(211)99(69-112(194)195)174-134(216)113(75(3)4)179-122(204)87(39-23-57-156-140(150)151)161-115(197)84(142)62-77-27-11-6-12-28-77/h6-20,27-36,43-46,74-76,84-105,113,182-185H,21-26,37-42,47-73,142H2,1-5H3,(H2,143,186)(H2,144,187)(H2,145,188)(H,158,198)(H,159,205)(H,160,189)(H,161,197)(H,162,213)(H,163,200)(H,164,208)(H,165,211)(H,166,212)(H,167,214)(H,168,209)(H,169,210)(H,170,201)(H,171,206)(H,172,207)(H,173,215)(H,174,216)(H,175,199)(H,176,196)(H,177,202)(H,178,203)(H,179,204)(H,190,191)(H,192,193)(H,194,195)(H,219,220)(H4,146,147,154)(H4,148,149,155)(H4,150,151,156)(H4,152,153,157)/t76-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,113-/m0/s1
InChI Key MONONPDJQRYSOP-YJFQKBDPSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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