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- ChemComp-I44: (4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-4-[(4-benzoylpheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: I44
NameName: (4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-4-[(4-benzoylphenyl)methyl]-7-benzyl-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- ...Name: (4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-4-[(4-benzoylphenyl)methyl]-7-benzyl-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: C50H57N7O8 / Number of atoms: 122 / Formula weight: 884.03 / Formal charge: 0
Others

7tgu

Type: non-polymer / PDB classification: HETAIN / Three letter code: I44 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7TGU
History
Create componentJan 10, 2022
Initial releaseAug 24, 2022
External linksUniChem / ChemSpider / PubChem / 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 12.01O=C(c1ccccc1)c1ccc(cc1)CC1NC(=O)C2(CCCN(C2)C(=O)C=CC(=O)NCCC(NC(=O)Cc2ccccc2CNC1=O)C(=O)NCCOCCN)Cc1ccccc1
CACTVS 3.385NCCOCCNC(=O)[CH]1CCNC(=O)C=CC(=O)[N]2CCC[C](C2)(Cc3ccccc3)C(=O)N[CH](Cc4ccc(cc4)C(=O)c5ccccc5)C(=O)NCc6ccccc6CC(=O)N1
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC23CCCN(C2)C(=O)C=CC(=O)NCCC(NC(=O)Cc4ccccc4CNC(=O)C(NC3=O)Cc5ccc(cc5)C(=O)c6ccccc6)C(=O)NCCOCCN

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SMILES CANONICAL

CACTVS 3.385NCCOCCNC(=O)[C@@H]1CCNC(=O)/C=C/C(=O)[N@@]2CCC[C@@](C2)(Cc3ccccc3)C(=O)N[C@@H](Cc4ccc(cc4)C(=O)c5ccccc5)C(=O)NCc6ccccc6CC(=O)N1
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@@]23CCCN(C2)C(=O)/C=C/C(=O)NCC[C@H](NC(=O)Cc4ccccc4CNC(=O)[C@@H](NC3=O)Cc5ccc(cc5)C(=O)c6ccccc6)C(=O)NCCOCCN

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InChI

InChI 1.03InChI=1S/C50H57N7O8/c51-24-28-65-29-26-53-47(62)41-22-25-52-43(58)20-21-45(60)57-27-9-23-50(34-57,32-36-10-3-1-4-11-36)49(64)56-42(48(63)54-33-40-15-8-7-14-39(40)31-44(59)55-41)30-35-16-18-38(19-17-35)46(61)37-12-5-2-6-13-37/h1-8,10-21,41-42H,9,22-34,51H2,(H,52,58)(H,53,62)(H,54,63)(H,55,59)(H,56,64)/b21-20+/t41-,42-,50-/m0/s1

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InChIKey

InChI 1.03PHYJBBBUSSWXIF-WCPWUSDXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-4-[(4-benzoylphenyl)methyl]-7-benzyl-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]-2,5,15,21,24-pentakis(oxidanylidene)-4-[[4-(phenylcarbonyl)phenyl]methyl]-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-7tgu:
Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B1

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