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

43K

概要
表記:(5S)-7-(2-fluoropyridin-3-yl)-3-(2-fluoropyridin-4-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine
組成式:C24 H15 F2 N5 O2
電荷:0
化学式量:443.405 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01(5S)-7-(2-fluoropyridin-3-yl)-3-(2-fluoropyridin-4-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine
OpenEye OEToolkits1.9.2(4S)-7'-(2-fluoranylpyridin-3-yl)-3'-(2-fluoranylpyridin-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-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
SMILESACDLabs12.01Fc1nccc(c1)c6ncc5Oc3ccc(c2cccnc2F)cc3C4(N=C(OC4)N)c5c6
InChIInChI1.03InChI=1S/C24H15F2N5O2/c25-21-9-14(5-7-28-21)18-10-17-20(11-30-18)33-19-4-3-13(15-2-1-6-29-22(15)26)8-16(19)24(17)12-32-23(27)31-24/h1-11H,12H2,(H2,27,31)/t24-/m0/s1
InChIKeyInChI1.03LEFDLEYZSDTVMO-DEOSSOPVSA-N
SMILES_CANONICALCACTVS3.385NC1=N[C@@]2(CO1)c3cc(ccc3Oc4cnc(cc24)c5ccnc(F)c5)c6cccnc6F
SMILESCACTVS3.385NC1=N[C]2(CO1)c3cc(ccc3Oc4cnc(cc24)c5ccnc(F)c5)c6cccnc6F
SMILES_CANONICALOpenEye OEToolkits1.9.2c1cc(c(nc1)F)c2ccc3c(c2)[C@@]4(COC(=N4)N)c5cc(ncc5O3)c6ccnc(c6)F
SMILESOpenEye OEToolkits1.9.2c1cc(c(nc1)F)c2ccc3c(c2)C4(COC(=N4)N)c5cc(ncc5O3)c6ccnc(c6)F

227111

件を2024-11-06に公開中

PDB statisticsPDBj update infoContact PDBjnumon