secretin   Click here for help

GtoPdb Ligand ID: 3643

Synonyms: ChiRhoStim® | secretin synthetic human
Approved drug
secretin is an approved drug (FDA (2002))
Comment: The pharmaceutical formulation of secretin is manufactured by solid phase peptide synthesis.
Species: Human
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2D Structure
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SMILES / InChI / InChIKey
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Canonical SMILES OCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)O)C(C)C)CC(C)C)CCC(=O)N)CC(C)C)CC(C)C)CCCNC(=N)N)CCC(=O)N)CC(C)C)CCCNC(=N)N)C)CO)CC(=O)O)CCCNC(=N)N)CC(C)C)CCCNC(=N)N)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C(O)C)NC(=O)C(NC(=O)C(C(O)C)NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(Cc1[nH]ccn1)N)CO)CC(=O)O)Cc1ccccc1)CO)CCC(=O)O)CC(C)C
Isomeric SMILES CC(C)CC(C(=O)NC(C(C)C)C(=O)O)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(Cc1ccccc1)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(Cc1ncc[nH]1)N
InChI InChI=1S/C130H219N43O42/c1-59(2)43-78(118(206)172-99(65(13)14)126(214)215)151-94(182)53-148-104(192)75(31-34-91(132)180)156-113(201)81(46-62(7)8)163-115(203)82(47-63(9)10)161-107(195)72(28-22-38-145-128(136)137)153-110(198)76(32-35-92(133)181)157-114(202)80(45-61(5)6)159-106(194)71(27-21-37-144-127(134)135)152-102(190)66(15)150-120(208)87(55-174)168-117(205)86(52-98(188)189)165-109(197)73(29-23-39-146-129(138)139)154-112(200)79(44-60(3)4)160-108(196)74(30-24-40-147-130(140)141)155-121(209)89(57-176)169-116(204)83(48-64(11)12)162-111(199)77(33-36-96(184)185)158-122(210)90(58-177)170-125(213)101(68(17)179)173-119(207)84(49-69-25-19-18-20-26-69)166-124(212)100(67(16)178)171-95(183)54-149-105(193)85(51-97(186)187)164-123(211)88(56-175)167-103(191)70(131)50-93-142-41-42-143-93/h18-20,25-26,41-42,59-68,70-90,99-101,174-179H,21-24,27-40,43-58,131H2,1-17H3,(H2,132,180)(H2,133,181)(H,142,143)(H,148,192)(H,149,193)(H,150,208)(H,151,182)(H,152,190)(H,153,198)(H,154,200)(H,155,209)(H,156,201)(H,157,202)(H,158,210)(H,159,194)(H,160,196)(H,161,195)(H,162,199)(H,163,203)(H,164,211)(H,165,197)(H,166,212)(H,167,191)(H,168,205)(H,169,204)(H,170,213)(H,171,183)(H,172,206)(H,173,207)(H,184,185)(H,186,187)(H,188,189)(H,214,215)(H4,134,135,144)(H4,136,137,145)(H4,138,139,146)(H4,140,141,147)
InChI Key KKNIUBFRGPFELP-UHFFFAOYSA-N
Classification Click here for help
Compound class Endogenous peptide in human, mouse or rat
Ligand families/groups Neuropeptides
Approved drug? Yes (FDA (2002))
International Nonproprietary Names Click here for help
INN number INN
9510 secretin human
Synonyms Click here for help
ChiRhoStim® | secretin synthetic human
Gene/Precursor Click here for help
Gene symbol Gene name Species Precursor protein name Synonyms
SCT secretin Human prepro-secretin -
Database Links Click here for help
CAS Registry No. 108153-74-8 (source: WHO INN record) (Hs)
ChEMBL Ligand CHEMBL1201488
GtoPdb PubChem SID 135651884
PubChem CID 16129665 (Hs)
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Search UniChem for chemical match using the InChIKey KKNIUBFRGPFELP-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone KKNIUBFRGPFELP
UniProtKB P09683 (Hs)
Wikipedia Secretin