PRD_002182

macrocyclic peptide

PRD_002182 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4ZQW.

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Chemical Component Summary

Namemacrocyclic peptide
Identifiers[[3-[(3S,6S,9S,12S,15S,21S,24S,27S,30S,33S,36S,39S)-36-(4-azaniumylbutyl)-39-azanyl-3,21-bis(hydroxymethyl)-12,33-bis(3-hydroxy-3-oxopropyl)-30-[(4-hydroxyphenyl)methyl]-27-methyl-9,24-bis(2-methylpropyl)-6-[(1R)-1-oxidanylethyl]-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecakis(oxidanylidene)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecazacyclodotetracont-15-yl]propylamino]-azanyl-methylidene]azanium
FormulaC63 H106 N18 O21
Molecular Weight1,451.624
TypePEPTIDE-LIKE
Isomeric SMILESC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)Cc2ccc(cc2)O)CCC(=O)O)CCCC[NH3+])N)CO)[C@@H](C)O)CC(C)C)CCC(=O)O)CCCNC(=[NH2+])N)CO)CC(C)C
InChIInChI=1S/C63H104N18O21/c1-31(2)25-42-60(100)79-46(30-83)54(94)70-28-47(86)72-38(13-10-24-69-63(66)67)55(95)74-40(18-20-48(87)88)57(97)77-43(26-32(3)4)61(101)81-50(34(6)84)62(102)80-45(29-82)53(93)68-23-9-11-37(65)52(92)73-39(12-7-8-22-64)56(96)75-41(19-21-49(89)90)58(98)78-44(27-35-14-16-36(85)17-15-35)59(99)71-33(5)51(91)76-42/h14-17,31-34,37-46,50,82-85H,7-13,18-30,64-65H2,1-6H3,(H,68,93)(H,70,94)(H,71,99)(H,72,86)(H,73,92)(H,74,95)(H,75,96)(H,76,91)(H,77,97)(H,78,98)(H,79,100)(H,80,102)(H,81,101)(H,87,88)(H,89,90)(H4,66,67,69)/p+2/t33-,34+,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,50-/m0/s1
InChIKeyMVYYPBDINJQYNN-LEJCXFRXSA-P
CompositionPolymer Sequences: SER-ORN-LYS-GLU-TYR-ALA-LEU-SER-GLY-ARG-GLU-LEU-THR
BIRD classINHIBITOR
Represented AsPOLYMER
Compound Detailsn/a
Descriptionn/a

Chemical Details

Formal Charge0
Atom Count208
Chiral Atom Count13
Bond Count209
Aromatic Bond Count6