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SummaryGeometryRelated PDB entries

PRD_002514

Summary
Name:an all-D Helicon Polypeptide FP40927
Formula:C81 H122 N19 O21 S2
Fomular weight:1762.08
Component type:peptide-like
Polymer sequences:ACE, DPR, DLE, DAS, DLE, DCY, DTY, DTR, DAL, DSN, DLE, DHI, DCY, DIL, DVA, DSN, NH2
Non-polymer components:
BIRD class:Substrate analog
Represented as:polymer

ProgramVersionName
ACDLabs12.011-acetyl-D-prolyl-D-leucyl-D-alpha-aspartyl-D-leucyl-D-cysteinyl-D-tyrosyl-D-tryptophyl-D-alanyl-D-seryl-D-leucyl-3-(1H-imidazol-3-ium-4-yl)-D-alanyl-D-cysteinyl-D-isoleucyl-D-valyl-D-serinamide
OpenEye OEToolkits2.0.7(3~{R})-4-[[(2~{R})-1-[[(2~{S})-1-[[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-1-[[(2~{S})-1-[[(2~{R},3~{R})-1-[[(2~{R})-1-[[(2~{R})-1-azanyl-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-3-(1~{H}-imidazol-3-ium-4-yl)-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-[[(2~{R})-2-[[(2~{R})-1-ethanoylpyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]-4-oxidanylidene-butanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01SCC(NC(=O)C(Cc1[nH+]c[NH]c1)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(Cc1c[NH]c2ccccc21)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CS)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C)C(=O)NC(C(=O)NC(C(=O)NC(CO)C(N)=O)C(C)C)C(C)CC
SMILES_CANONICALCACTVS3.385CC[C@@H](C)[C@@H](NC(=O)[C@@H](CS)NC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc4ccc(O)cc4)NC(=O)[C@@H](CS)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]5CCCN5C(C)=O)C(=O)N[C@H](C(C)C)C(=O)N[C@H](CO)C(N)=O
SMILESCACTVS3.385CC[CH](C)[CH](NC(=O)[CH](CS)NC(=O)[CH](Cc1c[nH]c[nH+]1)NC(=O)[CH](CC(C)C)NC(=O)[CH](CO)NC(=O)[CH](C)NC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)[CH](Cc4ccc(O)cc4)NC(=O)[CH](CS)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(O)=O)NC(=O)[CH](CC(C)C)NC(=O)[CH]5CCCN5C(C)=O)C(=O)N[CH](C(C)C)C(=O)N[CH](CO)C(N)=O
SMILES_CANONICALOpenEye OEToolkits2.0.7CC[C@@H](C)[C@H](C(=O)N[C@H](C(C)C)C(=O)N[C@H](CO)C(=O)N)NC(=O)[C@@H](CS)NC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2c[nH]c3c2cccc3)NC(=O)[C@@H](Cc4ccc(cc4)O)NC(=O)[C@@H](CS)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]5CCCN5C(=O)C
SMILESOpenEye OEToolkits2.0.7CCC(C)C(C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)N)NC(=O)C(CS)NC(=O)C(Cc1c[nH]c[nH+]1)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)C(Cc4ccc(cc4)O)NC(=O)C(CS)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C5CCCN5C(=O)C

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