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

P4I

概要
表記:3-({3-[(4-bromophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6(4H)-yl}methyl)benzonitrile
組成式:C22 H19 Br N4 O
電荷:0
化学式量:435.316 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.013-({3-[(4-bromophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6(4H)-yl}methyl)benzonitrile
OpenEye OEToolkits2.0.73-[[3-[(4-bromophenyl)methyl]-4-oxidanylidene-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzenecarbonitrile

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01Brc1ccc(cc1)CN1C=NC=2CCN(Cc3cccc(C#N)c3)CC=2C1=O
InChIInChI1.03InChI=1S/C22H19BrN4O/c23-19-6-4-16(5-7-19)13-27-15-25-21-8-9-26(14-20(21)22(27)28)12-18-3-1-2-17(10-18)11-24/h1-7,10,15H,8-9,12-14H2
InChIKeyInChI1.03OMSVNMQQTCODGS-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Brc1ccc(CN2C=NC3=C(CN(CC3)Cc4cccc(c4)C#N)C2=O)cc1
SMILESCACTVS3.385Brc1ccc(CN2C=NC3=C(CN(CC3)Cc4cccc(c4)C#N)C2=O)cc1
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(cc(c1)C#N)CN2CCC3=C(C2)C(=O)N(C=N3)Cc4ccc(cc4)Br
SMILESOpenEye OEToolkits2.0.7c1cc(cc(c1)C#N)CN2CCC3=C(C2)C(=O)N(C=N3)Cc4ccc(cc4)Br

224931

件を2024-09-11に公開中

PDB statisticsPDBj update infoContact PDBjnumon