peptide III-BTD   Click here for help

GtoPdb Ligand ID: 1696

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2D Structure
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SMILES / InChI / InChIKey
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Canonical SMILES CC(=O)NC(C(=O)NC(C(=O)NC1CCC2N(C1=O)C(CS2)C(=O)NC(C(=O)NC(C(=O)N)Cc1ccc(cc1)Cl)CCCN=C(N)N)CC1CCCCC1)CCCN=C(N)N
Isomeric SMILES CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]1CCC2N(C1=O)[C@H](CS2)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N)Cc1ccc(cc1)Cl)CCCN=C(N)N)CC1CCCCC1)CCCN=C(N)N
InChI InChI=1S/C40H62ClN13O7S/c1-22(55)49-26(9-5-17-47-39(43)44)34(57)53-30(20-23-7-3-2-4-8-23)36(59)51-28-15-16-32-54(38(28)61)31(21-62-32)37(60)50-27(10-6-18-48-40(45)46)35(58)52-29(33(42)56)19-24-11-13-25(41)14-12-24/h11-14,23,26-32H,2-10,15-21H2,1H3,(H2,42,56)(H,49,55)(H,50,60)(H,51,59)(H,52,58)(H,53,57)(H4,43,44,47)(H4,45,46,48)/t26-,27+,28+,29+,30-,31+,32?/m0/s1
InChI Key TVMPRXGFXMXJRH-DLYPAOLNSA-N
Classification Click here for help
Compound class Peptide or derivative
IUPAC Name Click here for help
(3S,6R)-6-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]amino]-N-[(2R)-1-[[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[2,3-f]pyridine-3-carboxamide
Database Links Click here for help
GtoPdb PubChem SID 135652382
PubChem CID 5311338
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