Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
Q40
Q40
Name:1-(2-phenylethyl)piperidine-4-carboxamide
Formula:C14 H20 N2 O
SMILES:NC(=O)C1CCN(CCc2ccccc2)CC1
InChi:InChI=1S/C14H20N2O/c15-14(17)13-7-10-16(11-8-13)9-6-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H2,15,17)
Definition date:2022-06-01
Last modified:2023-12-15
Release date:2023-12-20
Identifier:1-(2-phenylethyl)piperidine-4-carboxamide
Q49
Q49
Name:(3S)-3-(3-fluorophenoxy)-1-methylpyrrolidin-2-one
Formula:C11 H12 F N O2
SMILES:CN1CCC(Oc2cc(F)ccc2)C1=O
InChi:InChI=1S/C11H12FNO2/c1-13-6-5-10(11(13)14)15-9-4-2-3-8(12)7-9/h2-4,7,10H,5-6H2,1H3
Definition date:2022-06-01
Last modified:2023-12-15
Release date:2023-12-20
Identifier:(3S)-3-(3-fluorophenoxy)-1-methylpyrrolidin-2-one
Q4L
Q4L
Name:methyl 4-(4-fluorophenyl)piperazine-1-carboxylate
Formula:C12 H15 F N2 O2
SMILES:COC(=O)N1CCN(CC1)c1ccc(F)cc1
InChi:InChI=1S/C12H15FN2O2/c1-17-12(16)15-8-6-14(7-9-15)11-4-2-10(13)3-5-11/h2-5H,6-9H2,1H3
Definition date:2022-06-01
Last modified:2023-12-15
Release date:2023-12-20
Identifier:methyl 4-(4-fluorophenyl)piperazine-1-carboxylate
Q4U
Q4U
Name:N,N-diethyl-3-methyl-1,2-oxazole-5-carboxamide
Formula:C9 H14 N2 O2
SMILES:O=C(N(CC)CC)c1cc(C)no1
InChi:InChI=1S/C9H14N2O2/c1-4-11(5-2)9(12)8-6-7(3)10-13-8/h6H,4-5H2,1-3H3
Definition date:2022-06-01
Last modified:2023-12-15
Release date:2023-12-20
Identifier:N,N-diethyl-3-methyl-1,2-oxazole-5-carboxamide
Q5H
Q5H
Name:3-acetamido-2-methylbenzoic acid
Formula:C10 H11 N O3
SMILES:O=C(C)Nc1cccc(c1C)C(=O)O
InChi:InChI=1S/C10H11NO3/c1-6-8(10(13)14)4-3-5-9(6)11-7(2)12/h3-5H,1-2H3,(H,11,12)(H,13,14)
Definition date:2022-06-01
Last modified:2023-12-15
Release date:2023-12-20
Identifier:3-acetamido-2-methylbenzoic acid
Q5L
Q5L
Name:N-(propan-2-yl)-1H-pyrazole-3-carboxamide
Formula:C7 H11 N3 O
SMILES:O=C(NC(C)C)c1cc[NH]n1
InChi:InChI=1S/C7H11N3O/c1-5(2)9-7(11)6-3-4-8-10-6/h3-5H,1-2H3,(H,8,10)(H,9,11)
Definition date:2022-06-01
Last modified:2023-12-15
Release date:2023-12-20
Identifier:N-(propan-2-yl)-1H-pyrazole-3-carboxamide
Q5U
Q5U
Name:1-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-N-methylmethanamine
Formula:C10 H13 N O2
SMILES:CNCC1COc2ccccc2O1
InChi:InChI=1S/C10H13NO2/c1-11-6-8-7-12-9-4-2-3-5-10(9)13-8/h2-5,8,11H,6-7H2,1H3
Definition date:2022-06-01
Last modified:2023-12-15
Release date:2023-12-20
Identifier:1-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-N-methylmethanamine
Q63
Q63
Name:ethyl (2R,3S)-2-fluoro-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)propanoate
Formula:C9 H12 F N O4
SMILES:Cc1cc(no1)C(O)C(F)C(=O)OCC
InChi:InChI=1S/C9H12FNO4/c1-3-14-9(13)7(10)8(12)6-4-5(2)15-11-6/h4,7-8,12H,3H2,1-2H3
Definition date:2022-06-01
Last modified:2023-12-15
Release date:2023-12-20
Identifier:ethyl (2R,3S)-2-fluoro-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)propanoate
Q6C
Q6C
Name:ethyl (2R,3S)-3-(4-chloropyridin-2-yl)-2-fluoro-3-hydroxypropanoate
Formula:C10 H11 Cl F N O3
SMILES:Clc1ccnc(c1)C(O)C(F)C(=O)OCC
InChi:InChI=1S/C10H11ClFNO3/c1-2-16-10(15)8(12)9(14)7-5-6(11)3-4-13-7/h3-5,8-9,14H,2H2,1H3
Definition date:2022-06-01
Last modified:2023-12-15
Release date:2023-12-20
Identifier:ethyl (2R,3S)-3-(4-chloropyridin-2-yl)-2-fluoro-3-hydroxypropanoate
Q6X
Q6X
Name:N-(4-fluorobenzoyl)-N-methylglycine
Formula:C10 H10 F N O3
SMILES:O=C(c1ccc(F)cc1)N(C)CC(=O)O
InChi:InChI=1S/C10H10FNO3/c1-12(6-9(13)14)10(15)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3,(H,13,14)
Definition date:2022-06-01
Last modified:2023-12-15
Release date:2023-12-20
Identifier:N-(4-fluorobenzoyl)-N-methylglycine
Q76
Q76
Name:N-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-L-alaninamide
Formula:C7 H9 F3 N4 O
SMILES:FC(F)(F)c1cc(NC(=O)C(C)N)[NH]n1
InChi:InChI=1S/C7H9F3N4O/c1-3(11)6(15)12-5-2-4(13-14-5)7(8,9)10/h2-3H,11H2,1H3,(H2,12,13,14,15)
Definition date:2022-06-01
Last modified:2023-12-15
Release date:2023-12-20
Identifier:N-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-L-alaninamide
Q7E
Q7E
Name:(2R)-4-(1H-pyrazol-1-yl)butan-2-ol
Formula:C7 H12 N2 O
SMILES:OC(C)CCn1cccn1
InChi:InChI=1S/C7H12N2O/c1-7(10)3-6-9-5-2-4-8-9/h2,4-5,7,10H,3,6H2,1H3
Definition date:2022-06-01
Last modified:2023-12-15
Release date:2023-12-20
Identifier:(2R)-4-(1H-pyrazol-1-yl)butan-2-ol
Q7X
Q7X
Name:1-[(2R)-8-fluoro-2-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethan-1-one
Formula:C11 H12 F N O2
SMILES:CC(=O)N1CC(C)Oc2c(F)cccc21
InChi:InChI=1S/C11H12FNO2/c1-7-6-13(8(2)14)10-5-3-4-9(12)11(10)15-7/h3-5,7H,6H2,1-2H3
Definition date:2022-06-01
Last modified:2023-12-15
Release date:2023-12-20
Identifier:1-[(2R)-8-fluoro-2-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethan-1-one
NN0
NN0
Name:6-chloranyl-3-cyclopentyl-1-methyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexa-1,3-dien-1-yl)carbonyl-quinazoline-2,4-dione
Formula:C21 H19 Cl N2 O5
SMILES:CN1C(=O)N(C2CCCC2)C(=O)c3cc(Cl)c(cc13)C(=O)C4=C(O)C=CCC4=O
InChi:InChI=1S/C21H19ClN2O5/c1-23-15-10-12(19(27)18-16(25)7-4-8-17(18)26)14(22)9-13(15)20(28)24(21(23)29)11-5-2-3-6-11/h4,7,9-11,25H,2-3,5-6,8H2,1H3
Definition date:2023-01-17
Last modified:2023-12-15
Release date:2023-12-20
Identifier:6-chloranyl-3-cyclopentyl-1-methyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexa-1,3-dien-1-yl)carbonyl-quinazoline-2,4-dione
NQC
NQC
Name:3-[2-(3-chlorophenyl)ethyl]-1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexa-1,3-dien-1-yl)carbonyl-quinazoline-2,4-dione
Formula:C25 H21 Cl N2 O5
SMILES:CN1C(=O)N(CCc2cccc(Cl)c2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)C=CCC4=O
InChi:InChI=1S/C25H21ClN2O5/c1-14-17(23(31)22-19(29)7-4-8-20(22)30)9-10-18-21(14)24(32)28(25(33)27(18)2)12-11-15-5-3-6-16(26)13-15/h3-7,9-10,13,29H,8,11-12H2,1-2H3
Definition date:2023-01-17
Last modified:2023-12-15
Release date:2023-12-20
Identifier:3-[2-(3-chlorophenyl)ethyl]-1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexa-1,3-dien-1-yl)carbonyl-quinazoline-2,4-dione
NQX
NQX
Name:6-[(R)-[(2R,6R)-2,6-bis(oxidanyl)cyclohexyl]-oxidanyl-methyl]-3-(4,6-dimethylpyrimidin-2-yl)-1,5-dimethyl-quinazoline-2,4-dione
Formula:C23 H28 N4 O5
SMILES:CN1C(=O)N(C(=O)c2c(C)c(ccc12)[CH](O)C3[CH](O)CCC[CH]3O)c4nc(C)cc(C)n4
InChi:InChI=1S/C23H28N4O5/c1-11-10-12(2)25-22(24-11)27-21(31)18-13(3)14(8-9-15(18)26(4)23(27)32)20(30)19-16(28)6-5-7-17(19)29/h8-10,16-17,19-20,28-30H,5-7H2,1-4H3/t16-,17-,20+/m1/s1
Definition date:2023-01-18
Last modified:2023-12-15
Release date:2023-12-20
Identifier:6-[(~{R})-[(2~{R},6~{R})-2,6-bis(oxidanyl)cyclohexyl]-oxidanyl-methyl]-3-(4,6-dimethylpyrimidin-2-yl)-1,5-dimethyl-quinazoline-2,4-dione
U6F
U6F
Name:5'-O-[(S)-hydroxy{[(S)-hydroxy{[(R)-hydroxy{[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]uridine
Formula:C9 H18 N2 O24 P6
SMILES:O=P(O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=CC(=O)NC2=O)C(O)C1O
InChi:InChI=1S/C9H18N2O24P6/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(30-8)3-29-37(19,20)32-39(23,24)34-41(27,28)35-40(25,26)33-38(21,22)31-36(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
Definition date:2022-12-15
Last modified:2023-12-15
Release date:2023-12-20
Identifier:5'-O-[(S)-hydroxy{[(S)-hydroxy{[(R)-hydroxy{[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]uridine
T2I
T2I
Name:1,5-dimethyl-3-(naphthalen-1-ylmethyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
Formula:C28 H24 N2 O5
SMILES:CN1C(=O)N(Cc2cccc3ccccc23)C(=O)c4c(C)c(ccc14)C(=O)C5=C(O)CCCC5=O
InChi:InChI=1S/C28H24N2O5/c1-16-19(26(33)25-22(31)11-6-12-23(25)32)13-14-21-24(16)27(34)30(28(35)29(21)2)15-18-9-5-8-17-7-3-4-10-20(17)18/h3-5,7-10,13-14,31H,6,11-12,15H2,1-2H3
Definition date:2023-04-19
Last modified:2023-12-15
Release date:2023-12-20
Identifier:1,5-dimethyl-3-(naphthalen-1-ylmethyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
T4I
T4I
Name:1,5-dimethyl-3-(naphthalen-2-ylmethyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
Formula:C28 H24 N2 O5
SMILES:CN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)c4c(C)c(ccc14)C(=O)C5=C(O)CCCC5=O
InChi:InChI=1S/C28H24N2O5/c1-16-20(26(33)25-22(31)8-5-9-23(25)32)12-13-21-24(16)27(34)30(28(35)29(21)2)15-17-10-11-18-6-3-4-7-19(18)14-17/h3-4,6-7,10-14,31H,5,8-9,15H2,1-2H3
Definition date:2023-04-19
Last modified:2023-12-15
Release date:2023-12-20
Identifier:1,5-dimethyl-3-(naphthalen-2-ylmethyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
NUL
NUL
Name:(1S,2R,3R)-2-[(S)-(2-methoxy-8-methyl-quinolin-3-yl)-oxidanyl-methyl]-6,6-dimethyl-cyclohex-4-ene-1,3-diol
Formula:C20 H25 N O4
SMILES:COc1nc2c(C)cccc2cc1[CH](O)[CH]3[CH](O)C=CC(C)(C)[CH]3O
InChi:InChI=1S/C20H25NO4/c1-11-6-5-7-12-10-13(19(25-4)21-16(11)12)17(23)15-14(22)8-9-20(2,3)18(15)24/h5-10,14-15,17-18,22-24H,1-4H3/t14-,15+,17-,18+/m1/s1
Definition date:2023-01-19
Last modified:2023-12-15
Release date:2023-12-20
Identifier:(1~{S},2~{R},3~{R})-2-[(~{S})-(2-methoxy-8-methyl-quinolin-3-yl)-oxidanyl-methyl]-6,6-dimethyl-cyclohex-4-ene-1,3-diol
NV0
NV0
Name:1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-propyl-quinazoline-2,4-dione
Formula:C20 H22 N2 O5
SMILES:CCCN1C(=O)N(C)c2ccc(c(C)c2C1=O)C(=O)C3=C(O)CCCC3=O
InChi:InChI=1S/C20H22N2O5/c1-4-10-22-19(26)16-11(2)12(8-9-13(16)21(3)20(22)27)18(25)17-14(23)6-5-7-15(17)24/h8-9,23H,4-7,10H2,1-3H3
Definition date:2023-01-19
Last modified:2023-12-15
Release date:2023-12-20
Identifier:1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-propyl-quinazoline-2,4-dione
NW9
NW9
Name:6-[(R)-[(2R,6R)-2,6-bis(oxidanyl)cyclohexyl]-oxidanyl-methyl]-3-(furan-2-ylmethyl)-1,5-dimethyl-quinazoline-2,4-dione
Formula:C22 H26 N2 O6
SMILES:CN1C(=O)N(Cc2occc2)C(=O)c3c(C)c(ccc13)[CH](O)C4[CH](O)CCC[CH]4O
InChi:InChI=1S/C22H26N2O6/c1-12-14(20(27)19-16(25)6-3-7-17(19)26)8-9-15-18(12)21(28)24(22(29)23(15)2)11-13-5-4-10-30-13/h4-5,8-10,16-17,19-20,25-27H,3,6-7,11H2,1-2H3/t16-,17-,20+/m1/s1
Definition date:2023-01-19
Last modified:2023-12-15
Release date:2023-12-20
Identifier:6-[(~{R})-[(2~{R},6~{R})-2,6-bis(oxidanyl)cyclohexyl]-oxidanyl-methyl]-3-(furan-2-ylmethyl)-1,5-dimethyl-quinazoline-2,4-dione
O1O
O1O
Name:1-methyl-3-[2-methyl-6-methylsulfonyl-3-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
Formula:C21 H19 F3 N2 O7 S
SMILES:CN1C(=O)N(C(=O)C=C1C(F)(F)F)c2c(C)c(ccc2[S](C)(=O)=O)C(=O)C3=C(O)CCCC3=O
InChi:InChI=1S/C21H19F3N2O7S/c1-10-11(19(30)17-12(27)5-4-6-13(17)28)7-8-14(34(3,32)33)18(10)26-16(29)9-15(21(22,23)24)25(2)20(26)31/h7-9,27H,4-6H2,1-3H3
Definition date:2023-01-20
Last modified:2023-12-15
Release date:2023-12-20
Identifier:1-methyl-3-[2-methyl-6-methylsulfonyl-3-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
O36
O36
Name:1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-prop-2-ynyl-quinazoline-2,4-dione
Formula:C20 H18 N2 O5
SMILES:CN1C(=O)N(CC#C)C(=O)c2c(C)c(ccc12)C(=O)C3=C(O)CCCC3=O
InChi:InChI=1S/C20H18N2O5/c1-4-10-22-19(26)16-11(2)12(8-9-13(16)21(3)20(22)27)18(25)17-14(23)6-5-7-15(17)24/h1,8-9,23H,5-7,10H2,2-3H3
Definition date:2023-01-20
Last modified:2023-12-15
Release date:2023-12-20
Identifier:1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-prop-2-ynyl-quinazoline-2,4-dione
O3Q
O3Q
Name:3-butyl-5-methyl-6-[(2-methyl-3-oxidanylidene-1H-pyrazol-4-yl)carbonyl]-1,2,3-benzotriazin-4-one
Formula:C17 H19 N5 O3
SMILES:CCCCN1N=Nc2ccc(c(C)c2C1=O)C(=O)C3=CNN(C)C3=O
InChi:InChI=1S/C17H19N5O3/c1-4-5-8-22-17(25)14-10(2)11(6-7-13(14)19-20-22)15(23)12-9-18-21(3)16(12)24/h6-7,9,18H,4-5,8H2,1-3H3
Definition date:2023-01-20
Last modified:2023-12-15
Release date:2023-12-20
Identifier:3-butyl-5-methyl-6-[(2-methyl-3-oxidanylidene-1~{H}-pyrazol-4-yl)carbonyl]-1,2,3-benzotriazin-4-one

222926

数据于2024-07-24公开中

PDB statisticsPDBj update infoContact PDBjnumon