V3 peptide   Click here for help

GtoPdb Ligand ID: 6248

Compound class: Peptide or derivative
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)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)C)CCC(=O)N)CCCN=C(N)N)C(CC)C)C(O)C)C(CC)C)C(CC)C)CC(=O)N)NC(=O)C(C(O)C)NC(=O)C(C(O)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C1CCCN1C(=O)CNC(=O)C(C(CC)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)C1CCCN1C(=O)C(NC(=O)C(C(O)C)N)CCCN=C(N)N)CC(=O)N)Cc1ccc(cc1)O)CC(=O)N)CCCCN)CCCN=C(N)N)CCCCN)CCCN=C(N)N)Cc1nc[nH]c1)CCCN=C(N)N)C)Cc1ccccc1)Cc1ccc(cc1)O
Isomeric SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)CC)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O
InChI InChI=1S/C172H282N60O43/c1-17-85(6)130(224-154(262)116(74-100-79-193-84-203-100)222-162(270)132(87(8)19-3)225-148(256)109(46-34-66-197-171(188)189)209-143(251)104(40-25-28-60-173)207-145(253)107(44-32-64-195-169(184)185)208-144(252)105(41-26-29-61-174)210-151(259)117(75-123(177)240)220-150(258)114(71-97-50-54-101(237)55-51-97)217-152(260)118(76-124(178)241)221-157(265)121-49-37-69-232(121)167(275)111(47-35-67-198-172(190)191)214-158(266)129(180)92(13)233)160(268)201-82-128(245)231-68-36-48-120(231)156(264)199-80-126(243)206-103(43-31-63-194-168(182)183)141(249)204-91(12)140(248)216-113(70-96-38-23-22-24-39-96)149(257)218-115(72-98-52-56-102(238)57-53-98)153(261)229-137(95(16)236)166(274)230-136(94(15)235)164(272)213-106(42-27-30-62-175)147(255)219-119(77-125(179)242)155(263)226-134(89(10)21-5)163(271)227-131(86(7)18-2)159(267)200-81-127(244)223-135(93(14)234)165(273)228-133(88(9)20-4)161(269)212-108(45-33-65-196-170(186)187)146(254)211-110(58-59-122(176)239)142(250)205-90(11)139(247)215-112(138(181)246)73-99-78-192-83-202-99/h22-24,38-39,50-57,78-79,83-95,103-121,129-137,233-238H,17-21,25-37,40-49,58-77,80-82,173-175,180H2,1-16H3,(H2,176,239)(H2,177,240)(H2,178,241)(H2,179,242)(H2,181,246)(H,192,202)(H,193,203)(H,199,264)(H,200,267)(H,201,268)(H,204,249)(H,205,250)(H,206,243)(H,207,253)(H,208,252)(H,209,251)(H,210,259)(H,211,254)(H,212,269)(H,213,272)(H,214,266)(H,215,247)(H,216,248)(H,217,260)(H,218,257)(H,219,255)(H,220,258)(H,221,265)(H,222,270)(H,223,244)(H,224,262)(H,225,256)(H,226,263)(H,227,271)(H,228,273)(H,229,261)(H,230,274)(H4,182,183,194)(H4,184,185,195)(H4,186,187,196)(H4,188,189,197)(H4,190,191,198)/t85-,86-,87-,88-,89-,90-,91-,92+,93+,94+,95+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,129-,130-,131-,132-,133-,134-,135-,136-,137-/m0/s1
InChI Key LGGRPYXPOUIMKG-OJICBBQQSA-N
Peptide Sequence Click here for help
TRPNYNKRKRIHIGPGRAFYTTKNIIGTIRQAH
Thr-Arg-Pro-Asn-Tyr-Asn-Lys-Arg-Lys-Arg-Ile-His-Ile-Gly-Pro-Gly-Arg-Ala-Phe-Tyr-Thr-Thr-Lys-Asn-Ile-Ile-Gly-Thr-Ile-Arg-Gln-Ala-His-NH2
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel