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- ChemComp-I56: 4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7... -

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Basic information

EntryDatabase: PDB chemical components / ID: I56
NameName: 4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-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- ...Name: 4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-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-benzopentaazacyclotetracosin-4-yl]methyl}-2-methyl[1,1'-biphenyl]-4-carboxylic acid

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Chemical information

Composition
Formula: C51H59N7O9 / Number of atoms: 126 / Formula weight: 914.056 / Formal charge: 0
Others

7th6

Type: non-polymer / PDB classification: HETAIN / Three letter code: I56 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7TH6
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 12.01O=C(O)c1ccc(c(C)c1)c1ccc(cc1)CC1NC(=O)C2(CCCN(C2)C(=O)C=CC(=O)NCCC(NC(=O)Cc2ccccc2CNC1=O)C(=O)NCCOCCN)Cc1ccccc1
CACTVS 3.385Cc1cc(ccc1c2ccc(C[CH]3NC(=O)[C]4(CCC[N](C4)C(=O)C=CC(=O)NCC[CH](NC(=O)Cc5ccccc5CNC3=O)C(=O)NCCOCCN)Cc6ccccc6)cc2)C(O)=O
OpenEye OEToolkits 2.0.7Cc1cc(ccc1c2ccc(cc2)CC3C(=O)NCc4ccccc4CC(=O)NC(CCNC(=O)C=CC(=O)N5CCCC(C5)(C(=O)N3)Cc6ccccc6)C(=O)NCCOCCN)C(=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1cc(ccc1c2ccc(C[C@@H]3NC(=O)[C@@]4(CCC[N@](C4)C(=O)/C=C/C(=O)NCC[C@H](NC(=O)Cc5ccccc5CNC3=O)C(=O)NCCOCCN)Cc6ccccc6)cc2)C(O)=O
OpenEye OEToolkits 2.0.7Cc1cc(ccc1c2ccc(cc2)C[C@H]3C(=O)NCc4ccccc4CC(=O)N[C@@H](CCNC(=O)/C=C/C(=O)N5CCC[C@](C5)(C(=O)N3)Cc6ccccc6)C(=O)NCCOCCN)C(=O)O

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InChI

InChI 1.03InChI=1S/C51H59N7O9/c1-34-28-39(49(64)65)16-17-41(34)37-14-12-35(13-15-37)29-43-48(63)55-32-40-11-6-5-10-38(40)30-45(60)56-42(47(62)54-24-27-67-26-22-52)20-23-53-44(59)18-19-46(61)58-25-7-21-51(33-58,50(66)57-43)31-36-8-3-2-4-9-36/h2-6,8-19,28,42-43H,7,20-27,29-33,52H2,1H3,(H,53,59)(H,54,62)(H,55,63)(H,56,60)(H,57,66)(H,64,65)/b19-18+/t42-,43-,51-/m0/s1

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InChIKey

InChI 1.03FBBIPPXVNOOIKI-VIWVIYCGSA-N

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SYSTEMATIC NAME

ACDLabs 12.014'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-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-benzopentaazacyclotetracosin-4-yl]methyl}-2-methyl[1,1'-biphenyl]-4-carboxylic acid
OpenEye OEToolkits 2.0.74-[4-[[(1~{S},4~{S},17~{S},22~{E})-17-[2-(2-azanylethoxy)ethylcarbamoyl]-2,5,15,21,24-pentakis(oxidanylidene)-1-(phenylmethyl)-3,6,16,20,25-pentazatricyclo[23.3.1.0^{8,13}]nonacosa-8,10,12,22-tetraen-4-yl]methyl]phenyl]-3-methyl-benzoic acid

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PDB entries

Showing all 1 items

PDB-7th6:
Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B21

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