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- ChemComp-I5J: (4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[(3-met... -

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Basic information

EntryDatabase: PDB chemical components / ID: I5J
NameName: (4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[(3-methylphenyl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20- ...Name: (4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[(3-methylphenyl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide

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Chemical information

Composition
Formula: C44H55N7O7 / Number of atoms: 113 / Formula weight: 793.95 / Formal charge: 0
Others

7th1

Type: non-polymer / PDB classification: HETAIN / Three letter code: I5J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7TH1
History
Create componentJan 11, 2022
Initial releaseAug 24, 2022
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01Cc1cccc(c1)CC1NC(=O)C2(CCCN(C2)C(=O)C=CC(=O)NCCC(NC(=O)Cc2ccccc2CNC1=O)C(=O)NCCOCCN)Cc1ccccc1
CACTVS 3.385Cc1cccc(C[CH]2NC(=O)[C]3(CCC[N](C3)C(=O)C=CC(=O)NCC[CH](NC(=O)Cc4ccccc4CNC2=O)C(=O)NCCOCCN)Cc5ccccc5)c1
OpenEye OEToolkits 2.0.7Cc1cccc(c1)CC2C(=O)NCc3ccccc3CC(=O)NC(CCNC(=O)C=CC(=O)N4CCCC(C4)(C(=O)N2)Cc5ccccc5)C(=O)NCCOCCN

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SMILES CANONICAL

CACTVS 3.385Cc1cccc(C[C@@H]2NC(=O)[C@@]3(CCC[N@](C3)C(=O)\C=C\C(=O)NCC[C@H](NC(=O)Cc4ccccc4CNC2=O)C(=O)NCCOCCN)Cc5ccccc5)c1
OpenEye OEToolkits 2.0.7Cc1cccc(c1)C[C@H]2C(=O)NCc3ccccc3CC(=O)N[C@@H](CCNC(=O)/C=C/C(=O)N4CCC[C@](C4)(C(=O)N2)Cc5ccccc5)C(=O)NCCOCCN

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InChI

InChI 1.03InChI=1S/C44H55N7O7/c1-31-9-7-12-33(25-31)26-37-42(56)48-29-35-14-6-5-13-34(35)27-39(53)49-36(41(55)47-21-24-58-23-19-45)17-20-46-38(52)15-16-40(54)51-22-8-18-44(30-51,43(57)50-37)28-32-10-3-2-4-11-32/h2-7,9-16,25,36-37H,8,17-24,26-30,45H2,1H3,(H,46,52)(H,47,55)(H,48,56)(H,49,53)(H,50,57)/b16-15+/t36-,37-,44-/m0/s1

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InChIKey

InChI 1.03NBKOHEQKNLWGFV-UOUKTGDDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[(3-methylphenyl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide
OpenEye OEToolkits 2.0.7(1~{S},4~{S},17~{S},22~{E})-~{N}-[2-(2-azanylethoxy)ethyl]-4-[(3-methylphenyl)methyl]-2,5,15,21,24-pentakis(oxidanylidene)-1-(phenylmethyl)-3,6,16,20,25-pentazatricyclo[23.3.1.0^{8,13}]nonacosa-8(13),9,11,22-tetraene-17-carboxamide

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PDB entries

Showing all 1 items

PDB-7th1:
Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B3

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