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概要配置情報関連するPDBエントリー

CT8

概要
表記:(5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-AMINE
別名:TRIAZOLOPYRIMIDINE
組成式:C17 H14 Br N6
電荷:1
化学式量:382.237 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.045-(3-bromophenyl)-7-[(pyridin-4-ylmethyl)amino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium
OpenEye OEToolkits1.5.05-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-[1,2,4]triazolo[5,1-b]pyrimidin-8-ium-7-amine

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04Brc4cccc(c1nc3ncn[n+]3c(c1)NCc2ccncc2)c4
SMILES_CANONICALCACTVS3.341Brc1cccc(c1)c2cc(NCc3ccncc3)[n+]4[nH]cnc4n2
SMILESCACTVS3.341Brc1cccc(c1)c2cc(NCc3ccncc3)[n+]4[nH]cnc4n2
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(cc(c1)Br)c2cc([n+]3c(n2)nc[nH]3)NCc4ccncc4
SMILESOpenEye OEToolkits1.5.0c1cc(cc(c1)Br)c2cc([n+]3c(n2)nc[nH]3)NCc4ccncc4
InChIInChI1.03InChI=1S/C17H13BrN6/c18-14-3-1-2-13(8-14)15-9-16(24-17(23-15)21-11-22-24)20-10-12-4-6-19-7-5-12/h1-9,11H,10H2,(H,20,21,22,23)/p+1
InChIKeyInChI1.03YWBFPKPWMSWWEA-UHFFFAOYSA-O

218500

件を2024-04-17に公開中

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