Loading
PDBj
English日本語简体中文繁體中文한국어
✖
ﾒﾆｭｰPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
概要配置情報関連するPDBエントリー

7ZK

概要
表記:2-[(3R)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine
組成式:C27 H29 I N6 O
電荷:0
化学式量:580.463 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.012-[(3R)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine
OpenEye OEToolkits2.0.72-[(3~{R})-3-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)imidazol-1-yl]pyrrolidin-1-yl]ethanamine

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01NCCN1CCC(C1)n1cnc(c2ccc(I)cc2)c1c1ccnc(Oc2cc(C)cc(C)c2)n1
InChIInChI1.03InChI=1S/C27H29IN6O/c1-18-13-19(2)15-23(14-18)35-27-30-10-7-24(32-27)26-25(20-3-5-21(28)6-4-20)31-17-34(26)22-8-11-33(16-22)12-9-29/h3-7,10,13-15,17,22H,8-9,11-12,16,29H2,1-2H3/t22-/m1/s1
InChIKeyInChI1.03FUMVZWZADKRAGU-JOCHJYFZSA-N
SMILES_CANONICALCACTVS3.385Cc1cc(C)cc(Oc2nccc(n2)c3n(cnc3c4ccc(I)cc4)[C@@H]5CCN(CCN)C5)c1
SMILESCACTVS3.385Cc1cc(C)cc(Oc2nccc(n2)c3n(cnc3c4ccc(I)cc4)[CH]5CCN(CCN)C5)c1
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cc(cc(c1)Oc2nccc(n2)c3c(ncn3[C@@H]4CCN(C4)CCN)c5ccc(cc5)I)C
SMILESOpenEye OEToolkits2.0.7Cc1cc(cc(c1)Oc2nccc(n2)c3c(ncn3C4CCN(C4)CCN)c5ccc(cc5)I)C

222415

件を2024-07-10に公開中

PDB statisticsPDBj update infoContact PDBjnumon