Structural Complex
Chemical ID: PRD_002513
IUPAC Name: all-D Helicon Polypeptide FP40926
Formal Charge: ?
Type: peptide-like
Physiochemical Descriptor:
Formula: C86 H116 N22 O24 S3
Molecular weight: 1938.169
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
ACDLabs 12.01 1-acetylprolyl-3-(1H-imidazol-3-ium-4-yl)-D-alanyl-D-alpha-glutamyl-D-methionyl-D-cysteinyl-D-tyrosyl-D-tryptophyl-D-alanyl-D-alpha-aspartyl-D-alanyl-D-tyrosyl-D-cysteinyl-N~5~-[amino(iminio)methyl]-D-ornithyl-D-tyrosyl-D-serinamide
OpenEye OEToolkits 2.0.7 [azanyl-[[(4~{R})-5-[[(2~{R})-1-[[(2~{R})-1-azanyl-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-4-[[(2~{S})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-1-ethanoylpyrrolidin-2-yl]carbonylamino]-3-(1~{H}-imidazol-3-ium-4-yl)propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-oxidanylidene-pentyl]amino]methylidene]azanium
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 Oc1ccc(cc1)CC(NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(Cc1c[NH]c2ccccc21)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CS)NC(=O)C(CCSC)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1[nH+]c[NH]c1)NC(=O)C1CCCN1C(=O)C)C(=O)NC(CS)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(N)=O
InChI InChI 1.06 InChI=1S/C86H114N22O24S3/c1-43(72(119)99-59(31-46-13-19-51(111)20-14-46)81(128)107-66(40-133)83(130)96-56(11-7-28-91-86(88)89)74(121)101-61(33-48-17-23-53(113)24-18-48)80(127)105-65(39-109)71(87)118)95-78(125)64(36-70(116)117)100-73(120)44(2)94-77(124)62(34-49-37-92-55-10-6-5-9-54(49)55)103-79(126)60(32-47-15-21-52(112)22-16-47)102-84(131)67(41-134)106-76(123)58(27-30-135-4)98-75(122)57(25-26-69(114)115)97-82(129)63(35-50-38-90-42-93-50)104-85(132)68-12-8-29-108(68)45(3)110/h5-6,9-10,13-24,37-38,42-44,56-68,92,109,111-113,133-134H,7-8,11-12,25-36,39-41H2,1-4H3,(H2,87,118)(H,90,93)(H,94,124)(H,95,125)(H,96,130)(H,97,129)(H,98,122)(H,99,119)(H,100,120)(H,101,121)(H,102,131)(H,103,126)(H,104,132)(H,105,127)(H,106,123)(H,107,128)(H,114,115)(H,116,117)(H4,88,89,91)/p+2/t43-,44-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68?/m1/s1
InChIKey InChI 1.06 MUYSHKSFLDYCHT-ZDKRAQFVSA-P
SMILES_CANONICAL CACTVS 3.385 CSCC[C@@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)C2CCCN2C(C)=O)C(=O)N[C@H](CS)C(=O)N[C@H](Cc3ccc(O)cc3)C(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)N[C@H](C)C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](C)C(=O)N[C@H](Cc6ccc(O)cc6)C(=O)N[C@H](CS)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc7ccc(O)cc7)C(=O)N[C@H](CO)C(N)=O
SMILES CACTVS 3.385 CSCC[CH](NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc1c[nH]c[nH+]1)NC(=O)C2CCCN2C(C)=O)C(=O)N[CH](CS)C(=O)N[CH](Cc3ccc(O)cc3)C(=O)N[CH](Cc4c[nH]c5ccccc45)C(=O)N[CH](C)C(=O)N[CH](CC(O)=O)C(=O)N[CH](C)C(=O)N[CH](Cc6ccc(O)cc6)C(=O)N[CH](CS)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](Cc7ccc(O)cc7)C(=O)N[CH](CO)C(N)=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C[C@H](C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@H](Cc1ccc(cc1)O)C(=O)N[C@H](CS)C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)N[C@H](Cc2ccc(cc2)O)C(=O)N[C@H](CO)C(=O)N)NC(=O)[C@@H](Cc3c[nH]c4c3cccc4)NC(=O)[C@@H](Cc5ccc(cc5)O)NC(=O)[C@@H](CS)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc6c[nH]c[nH+]6)NC(=O)[C@H]7CCCN7C(=O)C
SMILES OpenEye OEToolkits 2.0.7 CC(C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(Cc1ccc(cc1)O)C(=O)NC(CS)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(Cc2ccc(cc2)O)C(=O)NC(CO)C(=O)N)NC(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)C(Cc5ccc(cc5)O)NC(=O)C(CS)NC(=O)C(CCSC)NC(=O)C(CCC(=O)O)NC(=O)C(Cc6c[nH]c[nH+]6)NC(=O)C7CCCN7C(=O)C
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