N36   Click here for help

GtoPdb Ligand ID: 6246

Compound class: Peptide or derivative
Comment: From the N-terminal heptad repeat region of HIV-gp41
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.

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Canonical SMILES NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)C(CC)C)CCCN=C(N)N)C)CCC(=O)N)CC(C)C)CCC(=O)N)NC(=O)C(C(CC)C)NC(=O)CNC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(C(C)C)NC(=O)C(C(O)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C(CC)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=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(C(CC)C)NC(=O)CNC(=O)C(CO)N)CCC(=O)N)CCC(=O)N)CCC(=O)N)CC(=O)N)CC(=O)N)CC(C)C)CC(C)C)CCCN=C(N)N)C)CCC(=O)O)C)CCC(=O)N)CCC(=O)N)Cc1nc[nH]c1)CC(C)C)CC(C)C)CCC(=O)N)CC(C)C
Isomeric SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)CO)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC
InChI InChI=1S/C184H310N56O51/c1-31-93(23)144(177(285)220-106(43-37-38-64-185)157(265)214-112(49-58-132(190)246)161(269)223-118(67-84(5)6)167(275)218-109(46-55-129(187)243)155(263)208-97(27)149(257)211-108(45-40-66-203-184(199)200)165(273)239-147(96(26)34-4)179(287)233-128(182(290)291)73-90(17)18)234-140(254)81-206-153(261)124(74-101-78-204-105-42-36-35-41-103(101)105)232-176(284)143(92(21)22)237-181(289)148(100(30)242)240-174(282)123(72-89(15)16)224-162(270)115(52-61-135(193)249)219-168(276)120(69-86(9)10)226-169(277)121(70-87(11)12)227-171(279)125(75-102-79-201-83-207-102)229-163(271)113(50-59-133(191)247)216-158(266)110(47-56-130(188)244)212-150(258)98(28)209-156(264)117(54-63-141(255)256)222-178(286)146(95(25)33-3)238-151(259)99(29)210-154(262)107(44-39-65-202-183(197)198)213-166(274)119(68-85(7)8)225-170(278)122(71-88(13)14)228-172(280)127(77-138(196)252)231-173(281)126(76-137(195)251)230-164(272)114(51-60-134(192)248)217-159(267)111(48-57-131(189)245)215-160(268)116(53-62-136(194)250)221-175(283)142(91(19)20)236-180(288)145(94(24)32-2)235-139(253)80-205-152(260)104(186)82-241/h35-36,41-42,78-79,83-100,104,106-128,142-148,204,241-242H,31-34,37-40,43-77,80-82,185-186H2,1-30H3,(H2,187,243)(H2,188,244)(H2,189,245)(H2,190,246)(H2,191,247)(H2,192,248)(H2,193,249)(H2,194,250)(H2,195,251)(H2,196,252)(H,201,207)(H,205,260)(H,206,261)(H,208,263)(H,209,264)(H,210,262)(H,211,257)(H,212,258)(H,213,274)(H,214,265)(H,215,268)(H,216,266)(H,217,267)(H,218,275)(H,219,276)(H,220,285)(H,221,283)(H,222,286)(H,223,269)(H,224,270)(H,225,278)(H,226,277)(H,227,279)(H,228,280)(H,229,271)(H,230,272)(H,231,281)(H,232,284)(H,233,287)(H,234,254)(H,235,253)(H,236,288)(H,237,289)(H,238,259)(H,239,273)(H,240,282)(H,255,256)(H,290,291)(H4,197,198,202)(H4,199,200,203)/t93-,94-,95-,96-,97-,98-,99-,100+,104-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,142-,143-,144-,145-,146-,147-,148-/m0/s1
InChI Key BUGHAHAULLHLAQ-FYXAMSKRSA-N
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
FPR2/ALX Hs Agonist Full agonist - - - 1
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