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- ChemComp-I4R: 3-(4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: I4R
NameName: 3-(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: 3-(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}[1,1'-biphenyl]-4-yl)pentanedioic acid

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Chemical information

Composition
Formula: C54H63N7O11 / Number of atoms: 135 / Formula weight: 986.118 / Formal charge: 0
Others

7thf

Type: non-polymer / PDB classification: HETAIN / Three letter code: I4R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7THF
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)CC(CC(=O)O)c1ccc(cc1)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)c5ccc(cc5)C(CC(O)=O)CC(O)=O)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)c6ccc(cc6)C(CC(=O)O)CC(=O)O)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)c5ccc(cc5)C(CC(O)=O)CC(O)=O)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)c6ccc(cc6)C(CC(=O)O)CC(=O)O)C(=O)NCCOCCN

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InChI

InChI 1.03InChI=1S/C54H63N7O11/c55-23-27-72-28-25-57-51(69)44-21-24-56-46(62)19-20-48(64)61-26-6-22-54(35-61,33-37-7-2-1-3-8-37)53(71)60-45(52(70)58-34-42-10-5-4-9-41(42)30-47(63)59-44)29-36-11-13-38(14-12-36)39-15-17-40(18-16-39)43(31-49(65)66)32-50(67)68/h1-5,7-20,43-45H,6,21-35,55H2,(H,56,62)(H,57,69)(H,58,70)(H,59,63)(H,60,71)(H,65,66)(H,67,68)/b20-19+/t44-,45-,54-/m0/s1

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InChIKey

InChI 1.03DLDNQYARUUXOBD-PFEQTSDMSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(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}[1,1'-biphenyl]-4-yl)pentanedioic acid
OpenEye OEToolkits 2.0.73-[4-[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]phenyl]pentanedioic acid

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PDB entries

Showing all 1 items

PDB-7thf:
Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B53

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