substance P   

GtoPdb Ligand ID: 2098

Abbreviated name: SP
Species: Human, Mouse, Rat
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2D Structure
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SMILES / InChI / InChIKey
Canonical SMILES NCCCCC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CCSC)CC(C)C)Cc1ccccc1)Cc1ccccc1)CCC(=O)N)CCC(=O)N)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)N
Isomeric SMILES NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](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)CCSC)CC(C)C)Cc1ccccc1)Cc1ccccc1)CCC(=O)N)CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)N
InChI InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
InChI Key ADNPLDHMAVUMIW-CUZNLEPHSA-N
Classification
Compound class Endogenous peptide in human, mouse or rat
Ligand families/groups Neuropeptides
IUPAC Name
(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide
Gene/Precursor
Gene symbol Gene name Species Precursor protein name Synonyms
TAC1 tachykinin precursor 1 Human preprotachykinin 1 (PPT-1) neurokinin 1, neurokinin 2, neurokinin alpha, neuromedin L, neuropeptide gamma, neuropeptide K, NKNA, NPK, substance K, substance P, TAC2, tachykinin, precursor 1, tachykinin, precursor 1 (substance K, substance P, neurokinin 1, neurokinin 2, neuromedin L, neurokinin alpha, neuropeptide K, neuropeptide gamma)
Tac1 tachykinin 1 Mouse preprotachykinin 1 (PPT-1) neurokinin 1, neurokinin A, NK1, NK-1, Nkna, PPTA, PPT-A, preprotachykinin A, SP, substance P
Tac1 tachykinin, precursor 1 Rat preprotachykinin 1 (PPT-1) PPT, Ppt5fl, PPTA3, protachykinin-1, RATPPTA3, TAC, tachykinin, tachykinin 1, tachykinin, precursor 1, Tachykinin (substance P neurokinin A neuropeptide K neuropeptide gamma), Tachykinin (substance P, neurokinin A, neuropeptide K, neuropeptide gamma)
Database Links
BindingDB Ligand 50001450
CAS Registry No. 33507-63-0
ChEMBL Ligand CHEMBL235363
GtoPdb PubChem SID 135651888
PubChem CID 36511
Search Google for chemical match using the InChIKey ADNPLDHMAVUMIW-CUZNLEPHSA-N
Search Google for chemicals with the same backbone ADNPLDHMAVUMIW
Search UniChem for chemical match using the InChIKey ADNPLDHMAVUMIW-CUZNLEPHSA-N
Search UniChem for chemicals with the same backbone ADNPLDHMAVUMIW
UniProtKB P06767 (Rn), P41539 (Mm), P20366 (Hs)
Wikipedia Substance_p

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Tocris
Substance P
Cat. No. 1156