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- ChemComp-PMY: AGLYCON OF PEPLOMYCIN -

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Basic information

EntryDatabase: PDB chemical components / ID: PMY
NameName: aglycon of peplomycin
Synonyms: AGLYCON OF (S)-N1-[3-[(1-PHENYLETHYL)AMINO]-PROPYL]BLEOMYCINAMIDE

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Chemical information

Composition
Formula: C48H67N17O10S2 / Number of atoms: 144 / Formula weight: 1106.283 / Formal charge: 0
Others

1ao4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PMY / Model coordinates PDB-ID: 1AO4
History
Create componentJul 16, 1999
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O=C(N)C(N)CNC(c1nc(N)c(c(n1)C(=O)NC(C(=O)NC(C)C(O)C(C(=O)NC(C(=O)NCCc2nc(cs2)c4nc(C(=O)NCCCNC(c3ccccc3)C)cs4)C(O)C)C)C(O)c5ncnc5)C)CC(=O)N
CACTVS 3.341C[CH](O)[CH](NC(=O)[CH](C)[CH](O)[CH](C)NC(=O)[CH](NC(=O)c1nc(nc(N)c1C)[CH](CC(N)=O)NC[CH](N)C(N)=O)[CH](O)c2c[nH]cn2)C(=O)NCCc3scc(n3)c4scc(n4)C(=O)NCCCN[CH](C)c5ccccc5
OpenEye OEToolkits 1.5.0Cc1c(nc(nc1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(c2c[nH]cn2)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCc3nc(cs3)c4nc(cs4)C(=O)NCCCNC(C)c5ccccc5)O

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SMILES CANONICAL

CACTVS 3.341C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](O)c2c[nH]cn2)C(=O)NCCc3scc(n3)c4scc(n4)C(=O)NCCCN[C@@H](C)c5ccccc5
OpenEye OEToolkits 1.5.0Cc1c(nc(nc1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)N[C@@H]([C@H](c2c[nH]cn2)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCc3nc(cs3)c4nc(cs4)C(=O)NCCCN[C@@H](C)c5ccccc5)O

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InChI

InChI 1.03InChI=1S/C48H67N17O10S2/c1-22-35(62-42(65-40(22)51)29(16-33(50)67)57-17-28(49)41(52)70)46(74)64-37(39(69)30-18-53-21-58-30)47(75)59-25(4)38(68)23(2)43(71)63-36(26(5)66)45(73)56-15-12-34-60-32(20-76-34)48-61-31(19-77-48)44(72)55-14-9-13-54-24(3)27-10-7-6-8-11-27/h6-8,10-11,18-21,23-26,28-29,36-39,54,57,66,68-69H,9,12-17,49H2,1-5H3,(H2,50,67)(H2,52,70)(H,53,58)(H,55,72)(H,56,73)(H,59,75)(H,63,71)(H,64,74)(H2,51,62,65)/t23-,24-,25+,26+,28-,29-,36-,37-,38-,39-/m0/s1

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InChIKey

InChI 1.03RTKDONJKKYUNIT-HJVYYLMSSA-N

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SYSTEMATIC NAME

ACDLabs 10.042'-{(5S,8S,9S,10R,13S)-15-{6-amino-2-[(1S)-3-amino-1-{[(2S)-2,3-diamino-3-oxopropyl]amino}-3-oxopropyl]-5-methylpyrimidin-4-yl}-9-hydroxy-5-[(1R)-1-hydroxyethyl]-13-[(R)-hydroxy(1H-imidazol-4-yl)methyl]-8,10-dimethyl-4,7,12,15-tetraoxo-3,6,11,14-tetraazapentadec-1-yl}-N-(3-{[(1S)-1-phenylethyl]amino}propyl)-2,4'-bi-1,3-thiazole-4-carboxamide (non-preferred name)
OpenEye OEToolkits 1.5.06-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxo-propyl]amino]-3-oxo-propyl]-N-[(1R,2S)-1-hydroxy-3-[[(2R,3S,4S)-3-hydroxy-5-[[(2S,3R)-3-hydroxy-1-oxo-1-[2-[4-[4-[3-[[(1S)-1-phenylethyl]amino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]butan-2-yl]amino]-4-methyl-5-oxo-pentan-2-yl]amino]-1-(1H-imidazol-4-yl)-3-oxo-propan-2-yl]-5-methyl-pyrimidine-4-carboxamide

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PDB entries

Showing all 2 items

PDB-1ao2:
cobalt(III)-deglycopepleomycin determined by NMR studies

PDB-1ao4:
COBALT(III)-PEPLOMYCIN COMPLEX DETERMINED BY NMR STUDIES

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