SHU9119   Click here for help

GtoPdb Ligand ID: 1325

Synonyms: (Ac-cyclo-[Nle4Asp5,D-Nal(2)7,Lys10]α-MSH-(4-10)-NH2) | SHU 9119 | SHU-9119
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2D Structure
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SMILES / InChI / InChIKey
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Canonical SMILES CCCCC(C(=O)NC1CC(=O)NCCCC=C(C(=O)NC(=O)C(NC1=O)CC1N=CN=C1)NC(=O)C(CC1CNc2c1cccc2)NC(=O)C(NC(=O)C(Cc1ccc2c(c1)cccc2)N)CCCN=C(N)N)NC(=O)C
Isomeric SMILES CCCC[C@@H](C(=O)N[C@H]1CC(=O)NCCC/C=C(\C(=O)NC(=O)[C@@H](NC1=O)CC1N=CN=C1)/NC(=O)[C@H](CC1CNc2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc2c(c1)cccc2)N)CCCN=C(N)N)NC(=O)C
InChI InChI=1S/C54H71N15O9/c1-3-4-15-40(63-31(2)70)48(73)68-45-27-46(71)59-21-10-9-17-41(50(75)69-53(78)44(67-52(45)77)26-36-29-58-30-62-36)65-51(76)43(25-35-28-61-39-16-8-7-14-37(35)39)66-49(74)42(18-11-22-60-54(56)57)64-47(72)38(55)24-32-19-20-33-12-5-6-13-34(33)23-32/h5-8,12-14,16-17,19-20,23,29-30,35-36,38,40,42-45,61H,3-4,9-11,15,18,21-22,24-28,55H2,1-2H3,(H,59,71)(H,63,70)(H,64,72)(H,65,76)(H,66,74)(H,67,77)(H,68,73)(H4,56,57,60)(H,69,75,78)/b41-17+/t35?,36?,38-,40+,42+,43+,44+,45+/m1/s1
InChI Key ORTUTLYEGOSCRP-ATNXLWBUSA-N
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Compound class Peptide or derivative
IUPAC Name Click here for help
(2S)-2-acetamido-N-[(3S,6S,13E)-14-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(2,3-dihydro-1H-indol-3-yl)propanoyl]amino]-3-(4H-imidazol-4-ylmethyl)-2,5,8,15-tetraoxo-1,4,9-triazacyclopentadec-13-en-6-yl]hexanamide
Synonyms Click here for help
(Ac-cyclo-[Nle4Asp5,D-Nal(2)7,Lys10]α-MSH-(4-10)-NH2) | SHU 9119 | SHU-9119
Database Links Click here for help
CAS Registry No. 168482-23-3
GtoPdb PubChem SID 135652464
PubChem CID 6440621
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