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概要配置情報関連するPDBエントリー

5DA

概要
表記:1-[(4S)-4-(4-{4-[4-(5,5'-dimethyl-2,4'-bi-1,3-oxazol-2'-yl)-1,3-thiazol-2-yl]-5-methyl-1,3-oxazol-2-yl}-1,3-thiazol-2-yl)-4-(methylamino)butyl]guanidine
組成式:C24 H27 N9 O3 S2
電荷:0
化学式量:553.66 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.011-[(4S)-4-(4-{4-[4-(5,5'-dimethyl-2,4'-bi-1,3-oxazol-2'-yl)-1,3-thiazol-2-yl]-5-methyl-1,3-oxazol-2-yl}-1,3-thiazol-2-yl)-4-(methylamino)butyl]guanidine
OpenEye OEToolkits1.9.21-[(4S)-4-(methylamino)-4-[4-[5-methyl-4-[4-[5-methyl-4-(5-methyl-1,3-oxazol-2-yl)-1,3-oxazol-2-yl]-1,3-thiazol-2-yl]-1,3-oxazol-2-yl]-1,3-thiazol-2-yl]butyl]guanidine

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01N=C(/N)NCCCC(c1scc(n1)c2nc(c(o2)C)c3scc(n3)c4nc(c(o4)C)c5oc(cn5)C)NC
InChIInChI1.03InChI=1S/C24H27N9O3S2/c1-11-8-29-21(34-11)17-12(2)35-19(32-17)16-10-38-23(31-16)18-13(3)36-20(33-18)15-9-37-22(30-15)14(27-4)6-5-7-28-24(25)26/h8-10,14,27H,5-7H2,1-4H3,(H4,25,26,28)/t14-/m0/s1
InChIKeyInChI1.03DLNDIMFVXZQSPM-AWEZNQCLSA-N
SMILES_CANONICALCACTVS3.385CN[C@@H](CCCNC(N)=N)c1scc(n1)c2oc(C)c(n2)c3scc(n3)c4oc(C)c(n4)c5oc(C)cn5
SMILESCACTVS3.385CN[CH](CCCNC(N)=N)c1scc(n1)c2oc(C)c(n2)c3scc(n3)c4oc(C)c(n4)c5oc(C)cn5
SMILES_CANONICALOpenEye OEToolkits1.9.2[H]/N=C(/N)\NCCC[C@@H](c1nc(cs1)c2nc(c(o2)C)c3nc(cs3)c4nc(c(o4)C)c5ncc(o5)C)NC
SMILESOpenEye OEToolkits1.9.2Cc1cnc(o1)c2c(oc(n2)c3csc(n3)c4c(oc(n4)c5csc(n5)C(CCCNC(=N)N)NC)C)C

223166

件を2024-07-31に公開中

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