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概要配置情報関連するPDBエントリー

PRD_000154

概要
名称:MINI-GRAMICIDIN A DIMER
組成式:C168 H226 N32 O26
化学式量:3109.791
分子種別:peptide-like
ポリマー配列:ALA, DVA, VAL, DVA, TRP, DLE, TRP, DLE, TRP, DLE, TRP, ETA
非ポリマー要素:
BIRDクラス:Antibiotic
PDB中の表現:polymer
化合物の詳細:GRAMICIDIN IS A HETEROGENEOUS MIXTURE OF SEVERAL COMPOUNDS INCLUDING GRAMICIDIN A, B AND C WHICH ARE OBTAINED FROM BACILLUS BREVIS AND CALLED COLLECTIVELY GRAMICIDIN D HERE, A MODIFIDED GRAMICIDIN A IS REPRESENTED BY TWO SEQUENCES (SEQRES) AND ONE HET (SIN)
表記:THE N-TERMINI OF THE TWO IDENTICAL PEPTIDES, EACH A TRUNCATED GRAMICIDIN A WERE LINKED BY A SUCCINIC ACID IN A HEAD-TO-HEAD MANNER.
Families:FAM_000064

プログラムバージョン表記
OpenEye OEToolkits1.7.6N,N'-bis[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-(2-hydroxyethylamino)-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]butanediamide

化合物記述子（線形表記）

種別プログラムバージョン表記
InChIInChI1.03InChI=1S/C168H226N32O26/c1-87(2)65-125(151(209)187-131(149(207)169-61-63-201)71-101-79-171-117-51-35-27-43-109(101)117)181-157(215)133(73-103-81-173-119-53-37-29-45-111(103)119)189-153(211)127(67-89(5)6)183-159(217)135(75-105-83-175-121-55-39-31-47-113(105)121)191-155(213)129(69-91(9)10)185-161(219)137(77-107-85-177-123-57-41-33-49-115(107)123)193-163(221)141(93(13)14)197-167(225)145(97(21)22)199-165(223)143(95(17)18)195-147(205)99(25)179-139(203)59-60-140(204)180-100(26)148(206)196-144(96(19)20)166(224)200-146(98(23)24)168(226)198-142(94(15)16)164(222)194-138(78-108-86-178-124-58-42-34-50-116(108)124)162(220)186-130(70-92(11)12)156(214)192-136(76-106-84-176-122-56-40-32-48-114(106)122)160(218)184-128(68-90(7)8)154(212)190-134(74-104-82-174-120-54-38-30-46-112(104)120)158(216)182-126(66-88(3)4)152(210)188-132(150(208)170-62-64-202)72-102-80-172-118-52-36-28-44-110(102)118/h27-58,79-100,125-138,141-146,171-178,201-202H,59-78H2,1-26H3,(H,169,207)(H,170,208)(H,179,203)(H,180,204)(H,181,215)(H,182,216)(H,183,217)(H,184,218)(H,185,219)(H,186,220)(H,187,209)(H,188,210)(H,189,211)(H,190,212)(H,191,213)(H,192,214)(H,193,221)(H,194,222)(H,195,205)(H,196,206)(H,197,225)(H,198,226)(H,199,223)(H,200,224)/t99-,100-,125+,126+,127+,128+,129+,130+,131-,132-,133-,134-,135-,136-,137-,138-,141+,142+,143+,144+,145-,146-/m0/s1
InChIKeyInChI1.03RCIZXQWOQNOKQQ-FIEKVOBRSA-N
SMILES_CANONICALCACTVS3.370CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc5c[nH]c6ccccc56)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](C)NC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc7c[nH]c8ccccc78)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc9c[nH]c%10ccccc9%10)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc%11c[nH]c%12ccccc%11%12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc%13c[nH]c%14ccccc%13%14)C(=O)NCCO)C(C)C)C(C)C)C(C)C)C(=O)N[C@@H](Cc%15c[nH]c%16ccccc%15%16)C(=O)NCCO
SMILESCACTVS3.370CC(C)C[CH](NC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)[CH](CC(C)C)NC(=O)[CH](Cc3c[nH]c4ccccc34)NC(=O)[CH](CC(C)C)NC(=O)[CH](Cc5c[nH]c6ccccc56)NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](C)NC(=O)CCC(=O)N[CH](C)C(=O)N[CH](C(C)C)C(=O)N[CH](C(C)C)C(=O)N[CH](C(C)C)C(=O)N[CH](Cc7c[nH]c8ccccc78)C(=O)N[CH](CC(C)C)C(=O)N[CH](Cc9c[nH]c%10ccccc9%10)C(=O)N[CH](CC(C)C)C(=O)N[CH](Cc%11c[nH]c%12ccccc%11%12)C(=O)N[CH](CC(C)C)C(=O)N[CH](Cc%13c[nH]c%14ccccc%13%14)C(=O)NCCO)C(C)C)C(C)C)C(C)C)C(=O)N[CH](Cc%15c[nH]c%16ccccc%15%16)C(=O)NCCO
SMILES_CANONICALOpenEye OEToolkits1.7.6C[C@@H](C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc3c[nH]c4c3cccc4)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc5c[nH]c6c5cccc6)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc7c[nH]c8c7cccc8)C(=O)NCCO)NC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc9c[nH]c1c9cccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)NCCO
SMILESOpenEye OEToolkits1.7.6CC(C)CC(C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NCCO)NC(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)C(CC(C)C)NC(=O)C(Cc5c[nH]c6c5cccc6)NC(=O)C(CC(C)C)NC(=O)C(Cc7c[nH]c8c7cccc8)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)CCC(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(Cc9c[nH]c1c9cccc1)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NCCO

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件を2024-11-06に公開中

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