PRD_001219

Lantibiotic 107891

PRD_001219 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 2MH5.

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Chemical Component Summary
Name	Lantibiotic 107891
Formula	C₉₄ H₁₂₇ Cl N₂₆ O₂₆ S₅
Molecular Weight	2,232.951
Type	PEPTIDE-LIKE
Isomeric SMILES	C/C=C(/C(=O)N[C@@H]1CSC[C@H](NC(=O)[C@@H](NC(=O)C(=C)NC(=O)[C@@H](NC1=O)Cc2c[nH]c3c2cc(cc3)Cl)CC(C)C)C(=O)N[C@@H]4C(SC[C@H](NC(=O)CNC(=O)[C@@H]5CCCN5C4=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]6CSC[C@H]7C(=O)N[C@@H]8CS/C=C\NC(=O)[C@H](CSC[C@H](C(=O)N[C@H](C(=O)N7)CC(=O)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]9C[C@H](CN9C6=O)O)NC(=O)[C@@H](NC8=O)Cc1ccccc1)C)\NC(=O)[C@H](C(C)C)N
InChI	InChI=1S/C94H127ClN26O26S5/c1-9-52(107-91(144)73(97)43(4)5)78(131)113-61-37-150-39-63(115-80(133)54(22-42(2)3)108-76(129)44(6)104-79(132)56(110-85(61)138)24-48-28-99-53-18-17-49(95)25-51(48)53)87(140)119-75-46(8)152-41-64(106-72(128)32-103-89(142)66-16-13-20-120(66)94(75)147)88(141)118-74(45(7)122)92(145)117-65-40-151-38-62-86(139)116-60-34-148-21-19-98-77(130)58(112-81(134)55(109-84(60)137)23-47-14-11-10-12-15-47)35-149-36-59(83(136)111-57(27-68(96)124)82(135)114-62)105-71(127)31-101-69(125)29-100-70(126)30-102-90(143)67-26-50(123)33-121(67)93(65)146/h9-12,14-15,17-19,21,25,28,42-43,45-46,50,54-67,73-75,99,122-123H,6,13,16,20,22-24,26-27,29-41,97H2,1-5,7-8H3,(H2,96,124)(H,98,130)(H,100,126)(H,101,125)(H,102,143)(H,103,142)(H,104,132)(H,105,127)(H,106,128)(H,107,144)(H,108,129)(H,109,137)(H,110,138)(H,111,136)(H,112,134)(H,113,131)(H,114,135)(H,115,133)(H,116,139)(H,117,145)(H,118,141)(H,119,140)/b21-19-,52-9-/t45-,46+,50-,54+,55+,56+,57+,58+,59-,60-,61-,62+,63+,64+,65-,66+,67+,73+,74+,75-/m1/s1
InChIKey	CEGKQFIOBQHXLN-METHDLFKSA-N
Composition	Polymer Sequences: VAL-DBU-DAL-5CW-DHA-LEU-CYS-DBB-PRO-GLY-CYS-THR-DAL-HYP-GLY-GLY-GLY-DAL-ASN-CYS-DAL-PHE-CYS-TEE
BIRD class	ANTIBIOTIC
Represented As	POLYMER
Compound Details	n/a
Description	n/a

Chemical Details
Formal Charge	0
Atom Count	279
Chiral Atom Count	19
Bond Count	288
Aromatic Bond Count	16

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.