PRD_002512

all-D Helicon Polypeptide FP40914

Created: 2022-11-08
Last modified:  2023-02-15

PRD_002512 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 8F14.

Chemical Details

Formal Charge0
Atom Count250
Chiral Atom Count16
Bond Count258
Aromatic Bond Count42
Toggle HydrogenToggle Labels

Chemical Component Summary

Nameall-D Helicon Polypeptide FP40914
Systematic Name (OpenEye OEToolkits)(4~{R})-5-[[(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})-1-[[(2~{R})-4-azanyl-1-[[(2~{R},3~{R})-1-azanyl-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-4-[[(2~{R})-2-[[(2~{R})-1-ethanoylpyrrolidin-2-yl]carbonylamino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-5-oxidanylidene-pentanoic acid
FormulaC92 H114 N20 O22 S2
Molecular Weight1,916.14
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01CC(NC(=O)C(Cc1c[NH]c2ccccc21)NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[NH]c2ccccc21)NC(=O)C(C)NC(=O)C(CS)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1c[NH]c2ccccc21)NC(=O)C1CCCN1C(=O)C)C(=O)NC(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)NC(C(N)=O)C(C)CC
SMILESCACTVS3.385CC[CH](C)[CH](NC(=O)[CH](CC(N)=O)NC(=O)[CH](Cc1ccc(O)cc1)NC(=O)[CH](CS)NC(=O)[CH](C)NC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)[CH](C)NC(=O)[CH](Cc4ccccc4)NC(=O)[CH](Cc5c[nH]c6ccccc56)NC(=O)[CH](C)NC(=O)[CH](CS)NC(=O)[CH](CC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc7c[nH]c8ccccc78)NC(=O)[CH]9CCCN9C(C)=O)C(N)=O
SMILESOpenEye OEToolkits2.0.7CCC(C)C(C(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(CS)NC(=O)C(C)NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)C(C)NC(=O)C(Cc4ccccc4)NC(=O)C(Cc5c[nH]c6c5cccc6)NC(=O)C(C)NC(=O)C(CS)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(Cc7c[nH]c8c7cccc8)NC(=O)C9CCCN9C(=O)C
Canonical SMILESCACTVS3.385 CC[C@@H](C)[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CS)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@@H](Cc5c[nH]c6ccccc56)NC(=O)[C@@H](C)NC(=O)[C@@H](CS)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](Cc7c[nH]c8ccccc78)NC(=O)[C@H]9CCCN9C(C)=O)C(N)=O
Canonical SMILESOpenEye OEToolkits2.0.7 CC[C@@H](C)[C@H](C(=O)N)NC(=O)[C@@H](CC(=O)N)NC(=O)[C@@H](Cc1ccc(cc1)O)NC(=O)[C@@H](CS)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2c[nH]c3c2cccc3)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@@H](Cc5c[nH]c6c5cccc6)NC(=O)[C@@H](C)NC(=O)[C@@H](CS)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc7c[nH]c8c7cccc8)NC(=O)[C@H]9CCCN9C(=O)C
InChIInChI1.06 InChI=1S/C92H114N20O22S2/c1-7-46(2)77(78(94)120)111-89(131)69(39-74(93)115)106-85(127)65(35-52-27-29-56(114)30-28-52)105-91(133)72(45-136)109-81(123)49(5)99-84(126)66(36-53-41-95-60-23-14-11-20-57(53)60)102-79(121)47(3)98-83(125)64(34-51-18-9-8-10-19-51)104-87(129)67(37-54-42-96-61-24-15-12-21-58(54)61)103-80(122)48(4)100-90(132)71(44-135)110-88(130)70(40-76(118)119)107-82(124)63(31-32-75(116)117)101-86(128)68(38-55-43-97-62-25-16-13-22-59(55)62)108-92(134)73-26-17-33-112(73)50(6)113/h8-16,18-25,27-30,41-43,46-49,63-73,77,95-97,114,135-136H,7,17,26,31-40,44-45H2,1-6H3,(H2,93,115)(H2,94,120)(H,98,125)(H,99,126)(H,100,132)(H,101,128)(H,102,121)(H,103,122)(H,104,129)(H,105,133)(H,106,127)(H,107,124)(H,108,134)(H,109,123)(H,110,130)(H,111,131)(H,116,117)(H,118,119)/t46-,47-,48-,49-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,77-/m1/s1
InChIKeyInChI1.06 QIFWSNYFSILGOB-JPCDXEEGSA-N