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PRD_000349

概要
名称:N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide
別名:Inhibitor analogues of CA-p2
組成式:C40 H70 N11 O8
電荷:1
化学式量:833.053
分子種別:peptide-like
ポリマー配列:ARG, VAL, DC0, GLU, ALA, NLE, NH2
非ポリマー要素:
BIRDクラス:Inhibitor
PDB中の表現:single molecule
Families:FAM_000221

プログラムバージョン表記
ACDLabs12.01N-[(2S)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide
OpenEye OEToolkits1.7.0[azanyl-[[(4S)-4-azanyl-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-azanyl-1-oxo-hexan-2-yl]amino]-1-oxo-propan-2-yl]amino]-5-hydroxy-1,5-dioxo-pentan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]amino]-4-methyl-pentan-2-yl]amino]-3-methyl-1-oxo-butan-2-yl]amino]-5-oxo-pentyl]amino]methylidene]azanium

化合物記述子(線形表記)

種別プログラムバージョン表記
SMILESACDLabs12.01O=C(N)C(NC(=O)C(NC(=O)C(NC(=O)C(NCC(NC(=O)C(NC(=O)C(N)CCCNC(=[NH2+])\N)C(C)C)CC(C)C)Cc1ccccc1)CCC(=O)O)C)CCCC
SMILES_CANONICALCACTVS3.370CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(C)C)C(N)=O
SMILESCACTVS3.370CCCC[CH](NC(=O)[CH](C)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc1ccccc1)NC[CH](CC(C)C)NC(=O)[CH](NC(=O)[CH](N)CCCNC(N)=[NH2+])C(C)C)C(N)=O
SMILES_CANONICALOpenEye OEToolkits1.7.0CCCC[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=[NH2+])N)N
SMILESOpenEye OEToolkits1.7.0CCCCC(C(=O)N)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccccc1)NCC(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=[NH2+])N)N
InChIInChI1.03InChI=1S/C40H69N11O8/c1-7-8-16-29(34(42)54)49-35(55)25(6)47-37(57)30(17-18-32(52)53)50-38(58)31(21-26-13-10-9-11-14-26)46-22-27(20-23(2)3)48-39(59)33(24(4)5)51-36(56)28(41)15-12-19-45-40(43)44/h9-11,13-14,23-25,27-31,33,46H,7-8,12,15-22,41H2,1-6H3,(H2,42,54)(H,47,57)(H,48,59)(H,49,55)(H,50,58)(H,51,56)(H,52,53)(H4,43,44,45)/p+1/t25-,27-,28-,29-,30-,31-,33-/m0/s1
InChIKeyInChI1.03SGWAZUZKMXHYMB-UQGDEETHSA-O

217705

件を2024-03-27に公開中

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