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    O OH CH 3 O O N O F Cl H 3 C CH 3
    K5S
    Name:[(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-1,2,3,4-tetrahydroisoquinolin-4-yl]acetic acid
    Formula:C29 H27 Cl F N O5
    SMILES:Fc1ccc5c(c1)C(=O)N(c2cc(Cl)c(C(C)(C)C)cc2)C(c4cc3OCCOc3cc4)C5CC(O)=O
    InChi:InChI=1S/C29H27ClFNO5/c1-29(2,3)22-8-6-18(14-23(22)30)32-27(16-4-9-24-25(12-16)37-11-10-36-24)20(15-26(33)34)19-7-5-17(31)13-21(19)28(32)35/h4-9,12-14,20,27H,10-11,15H2,1-3H3,(H,33,34)/t20-,27+/m0/s1
    Definition date:2018-10-31
    Last modified:2018-12-14
    Identifier:[(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-1,2,3,4-tetrahydroisoquinolin-4-yl]acetic acid
    CH 3 S O O OH O OH N NH HN H 3 C H 3 C H 3 C
    KE1
    Name:meropenem, bound form
    Formula:C17 H27 N3 O5 S
    SMILES:C1(C)C(=C(NC1C(C=O)C(C)O)C(O)=O)SC2CNC(C2)C(N(C)C)=O
    InChi:InChI=1S/C17H27N3O5S/c1-8-13(11(7-21)9(2)22)19-14(17(24)25)15(8)26-10-5-12(18-6-10)16(23)20(3)4/h7-13,18-19,22H,5-6H2,1-4H3,(H,24,25)/t8-,9-,10-,11-,12-,13-/m1/s1
    Synonyms:(4R,5S)-3-{[(3R,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid
    Definition date:2018-11-27
    Last modified:2018-12-14
    Identifier:(4R,5S)-3-{[(3R,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid
    N N O O OH N H N OH
    KHM
    Name:(1R,2S)-2-[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
    Formula:C20 H20 N4 O4
    SMILES:c1ccccc1c4cc(O)n2c(c(cn2)C(NC3CCCCC3C(O)=O)=O)n4
    InChi:InChI=1S/C20H20N4O4/c25-17-10-16(12-6-2-1-3-7-12)22-18-14(11-21-24(17)18)19(26)23-15-9-5-4-8-13(15)20(27)28/h1-3,6-7,10-11,13,15,25H,4-5,8-9H2,(H,23,26)(H,27,28)/t13-,15+/m1/s1
    Definition date:2018-12-07
    Last modified:2018-12-14
    Identifier:(1R,2S)-2-[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
    OH OH O OH P O HO HO NH 2 O O N H
    L5P
    Name:(2S)-2-azanyl-6-[[(3R,4R)-3,4-bis(oxidanyl)-2-oxidanylidene-5-phosphonooxy-pentyl]amino]hexanoic acid
    Formula:C11 H23 N2 O9 P
    SMILES:NC(C(O)=O)CCCCNCC(=O)C(O)C(COP(O)(O)=O)O
    InChi:InChI=1S/C11H23N2O9P/c12-7(11(17)18)3-1-2-4-13-5-8(14)10(16)9(15)6-22-23(19,20)21/h7,9-10,13,15-16H,1-6,12H2,(H,17,18)(H2,19,20,21)/t7-,9+,10-/m0/s1
    Definition date:2014-11-17
    Last modified:2018-12-10
    Identifier:(2S)-2-amino-6-{[(3R,4R)-3,4-dihydroxy-2-oxo-5-(phosphonooxy)pentyl]amino}hexanoic acid (non-preferred name)
    OH NH 2 O N H NH 2 + NH 2
    4J5
    Name:amino{[(3S)-3-amino-3-carboxypropyl]amino}methaniminium
    Formula:C5 H13 N4 O2
    SMILES:OC(=O)C(N)CCNC(=[N@H2+])N
    InChi:InChI=1S/C5H12N4O2/c6-3(4(10)11)1-2-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/p+1/t3-/m0/s1
    Definition date:2015-10-08
    Last modified:2018-12-07
    Identifier:amino{[(3S)-3-amino-3-carboxypropyl]amino}methaniminium
    O H 3 C O CH 3 OH O O OH CH 3
    969
    Name:11-hydroxy-2-[(2S)-2-hydroxybutan-2-yl]-5-methyl-4H-anthra[1,2-b]pyran-4,7,12-trione
    Formula:C22 H18 O6
    SMILES:CCC(C1=CC(c4c(O1)c3C(=O)c2c(O)cccc2C(c3cc4C)=O)=O)(O)C
    InChi:InChI=1S/C22H18O6/c1-4-22(3,27)15-9-14(24)16-10(2)8-12-18(21(16)28-15)20(26)17-11(19(12)25)6-5-7-13(17)23/h5-9,23,27H,4H2,1-3H3/t22-/m0/s1
    Definition date:2018-01-16
    Last modified:2018-12-07
    Identifier:11-hydroxy-2-[(2S)-2-hydroxybutan-2-yl]-5-methyl-4H-anthra[1,2-b]pyran-4,7,12-trione
    HO N N N F
    9E3
    Name:5-[(4-fluoranylimidazol-1-yl)methyl]quinolin-8-ol
    Formula:C13 H10 F N3 O
    SMILES:Oc1ccc(Cn2cnc(F)c2)c3cccnc13
    InChi:InChI=1S/C13H10FN3O/c14-12-7-17(8-16-12)6-9-3-4-11(18)13-10(9)2-1-5-15-13/h1-5,7-8,18H,6H2
    Definition date:2018-03-21
    Last modified:2018-12-07
    Identifier:5-[(4-fluoranylimidazol-1-yl)methyl]quinolin-8-ol
    S O N CH 3 O CH 3 N H O CH 3 CH 3 N N
    9P6
    Name:2-[2-[1-~{tert}-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-~{N}-(oxan-4-ylmethyl)ethanamide
    Formula:C25 H32 N4 O3 S
    SMILES:COc1ccc(cc1)c2n(ncc2c3scc(CC(=O)NCC4CCOCC4)n3)C(C)(C)C
    InChi:InChI=1S/C25H32N4O3S/c1-25(2,3)29-23(18-5-7-20(31-4)8-6-18)21(15-27-29)24-28-19(16-33-24)13-22(30)26-14-17-9-11-32-12-10-17/h5-8,15-17H,9-14H2,1-4H3,(H,26,30)
    Definition date:2018-06-17
    Last modified:2018-12-07
    Identifier:2-[2-[1-~{tert}-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-~{N}-(oxan-4-ylmethyl)ethanamide
    O O O O O HO S O H 3 C P OH
    9RQ
    Name:[2-oxidanylidene-7-[oxidanyl-[(1~{S})-1-phenylethyl]phosphoryl]oxy-chromen-4-yl]methanesulfonic acid
    Formula:C18 H17 O8 P S
    SMILES:C[CH](c1ccccc1)[P](O)(=O)Oc2ccc3C(=CC(=O)Oc3c2)C[S](O)(=O)=O
    InChi:InChI=1S/C18H17O8PS/c1-12(13-5-3-2-4-6-13)27(20,21)26-15-7-8-16-14(11-28(22,23)24)9-18(19)25-17(16)10-15/h2-10,12H,11H2,1H3,(H,20,21)(H,22,23,24)/t12-/m0/s1
    Definition date:2017-07-04
    Last modified:2018-12-07
    Identifier:[2-oxidanylidene-7-[oxidanyl-[(1~{S})-1-phenylethyl]phosphoryl]oxy-chromen-4-yl]methanesulfonic acid
    O OH H 3 C
    9RW
    Name:(2~{S})-2-phenylpropanoic acid
    Formula:C9 H10 O2
    SMILES:C[CH](C(O)=O)c1ccccc1
    InChi:InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-/m0/s1
    Definition date:2017-07-05
    Last modified:2018-12-07
    Identifier:(2~{S})-2-phenylpropanoic acid
    Cl N H 3 C CH 3 O N
    A8F
    Name:1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(piperidin-1-yl)ethan-1-one
    Formula:C19 H23 Cl N2 O
    SMILES:O=C(c1c(n(c(c1)C)c2ccc(cc2)Cl)C)CN3CCCCC3
    InChi:InChI=1S/C19H23ClN2O/c1-14-12-18(19(23)13-21-10-4-3-5-11-21)15(2)22(14)17-8-6-16(20)7-9-17/h6-9,12H,3-5,10-11,13H2,1-2H3
    Definition date:2018-10-19
    Last modified:2018-12-07
    Identifier:1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(piperidin-1-yl)ethan-1-one
    Cl N OH N O H 3 C CH 3
    A8L
    Name:1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethan-1-one
    Formula:C19 H23 Cl N2 O2
    SMILES:c1c(ccc(c1)n3c(C)cc(C(=O)CN2CCC(CC2)O)c3C)Cl
    InChi:InChI=1S/C19H23ClN2O2/c1-13-11-18(19(24)12-21-9-7-17(23)8-10-21)14(2)22(13)16-5-3-15(20)4-6-16/h3-6,11,17,23H,7-10,12H2,1-2H3
    Definition date:2018-10-19
    Last modified:2018-12-07
    Identifier:1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethan-1-one
    CH 3 N N N O N N CH 3
    A9R
    Name:7-methoxy-6-(1-methyl-1H-pyrazol-4-yl)-3-(pyridin-2-yl)imidazo[1,2-a]pyridine
    Formula:C17 H15 N5 O
    SMILES:n1cc(cn1C)c2cn3c(cnc3cc2OC)c4ncccc4
    InChi:InChI=1S/C17H15N5O/c1-21-10-12(8-20-21)13-11-22-15(14-5-3-4-6-18-14)9-19-17(22)7-16(13)23-2/h3-11H,1-2H3
    Definition date:2018-10-28
    Last modified:2018-12-07
    Identifier:7-methoxy-6-(1-methyl-1H-pyrazol-4-yl)-3-(pyridin-2-yl)imidazo[1,2-a]pyridine
    CH 3 CH 3 OH O O O OH N H O HO O
    C68
    Name:(2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]oxycarbonylamino]pentanedioic acid
    Formula:C12 H19 N O8
    SMILES:CC(C)C[CH](OC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O
    InChi:InChI=1S/C12H19NO8/c1-6(2)5-8(11(18)19)21-12(20)13-7(10(16)17)3-4-9(14)15/h6-8H,3-5H2,1-2H3,(H,13,20)(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1
    Definition date:2017-11-15
    Last modified:2018-12-07
    Identifier:(2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]oxycarbonylamino]pentanedioic acid
    N O N N H O + N CH 3 O H 3 C _ O OH
    C8B
    Name:(3~{R},6~{S})-1,4-dimethyl-6-[(4-nitro-1~{H}-indol-3-yl)methyl]-3-oxidanyl-3-(phenylmethyl)piperazine-2,5-dione
    Formula:C22 H22 N4 O5
    SMILES:CN1[CH](Cc2c[nH]c3cccc(c23)[N+]([O-])=O)C(=O)N(C)[C](O)(Cc4ccccc4)C1=O
    InChi:InChI=1S/C22H22N4O5/c1-24-18(11-15-13-23-16-9-6-10-17(19(15)16)26(30)31)20(27)25(2)22(29,21(24)28)12-14-7-4-3-5-8-14/h3-10,13,18,23,29H,11-12H2,1-2H3/t18-,22+/m0/s1
    Definition date:2017-11-18
    Last modified:2018-12-07
    Identifier:(3~{R},6~{S})-1,4-dimethyl-6-[(4-nitro-1~{H}-indol-3-yl)methyl]-3-oxidanyl-3-(phenylmethyl)piperazine-2,5-dione
    N H _ O O + N H 3 C N O CH 3 N O
    C8H
    Name:(3~{S},6~{S})-1,4-dimethyl-3-[(4-nitro-1~{H}-indol-3-yl)methyl]-6-(phenylmethyl)piperazine-2,5-dione
    Formula:C22 H22 N4 O4
    SMILES:CN1[CH](Cc2ccccc2)C(=O)N(C)[CH](Cc3c[nH]c4cccc(c34)[N+]([O-])=O)C1=O
    InChi:InChI=1S/C22H22N4O4/c1-24-18(11-14-7-4-3-5-8-14)21(27)25(2)19(22(24)28)12-15-13-23-16-9-6-10-17(20(15)16)26(29)30/h3-10,13,18-19,23H,11-12H2,1-2H3/t18-,19-/m0/s1
    Definition date:2017-11-18
    Last modified:2018-12-07
    Identifier:(3~{S},6~{S})-1,4-dimethyl-3-[(4-nitro-1~{H}-indol-3-yl)methyl]-6-(phenylmethyl)piperazine-2,5-dione
    H 3 C CH 3 HO O N H O OH O HO O O
    CQB
    Name:(2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]carbamoyloxy]pentanedioic acid
    Formula:C12 H19 N O8
    SMILES:CC(C)C[CH](NC(=O)O[CH](CCC(O)=O)C(O)=O)C(O)=O
    InChi:InChI=1S/C12H19NO8/c1-6(2)5-7(10(16)17)13-12(20)21-8(11(18)19)3-4-9(14)15/h6-8H,3-5H2,1-2H3,(H,13,20)(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1
    Definition date:2017-12-01
    Last modified:2018-12-07
    Identifier:(2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]carbamoyloxy]pentanedioic acid
    HN N N N N NH OH O
    CQK
    Name:~{N}-oxidanyl-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide
    Formula:C7 H6 N6 O2
    SMILES:ONC(=O)c1cc(ccn1)c2n[nH]nn2
    InChi:InChI=1S/C7H6N6O2/c14-7(11-15)5-3-4(1-2-8-5)6-9-12-13-10-6/h1-3,15H,(H,11,14)(H,9,10,12,13)
    Definition date:2017-12-03
    Last modified:2018-12-07
    Identifier:~{N}-oxidanyl-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide
    O O N H N N N N NH N
    CQT
    Name:~{N}-(3-morpholin-4-ylpropyl)-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide
    Formula:C14 H19 N7 O2
    SMILES:O=C(NCCCN1CCOCC1)c2cc(ccn2)c3n[nH]nn3
    InChi:InChI=1S/C14H19N7O2/c22-14(16-3-1-5-21-6-8-23-9-7-21)12-10-11(2-4-15-12)13-17-19-20-18-13/h2,4,10H,1,3,5-9H2,(H,16,22)(H,17,18,19,20)
    Definition date:2017-12-03
    Last modified:2018-12-07
    Identifier:~{N}-(3-morpholin-4-ylpropyl)-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide
    N HN OH O OH
    CQZ
    Name:2-(3-oxidanylpropylamino)pyridine-4-carboxylic acid
    Formula:C9 H12 N2 O3
    SMILES:OCCCNc1cc(ccn1)C(O)=O
    InChi:InChI=1S/C9H12N2O3/c12-5-1-3-10-8-6-7(9(13)14)2-4-11-8/h2,4,6,12H,1,3,5H2,(H,10,11)(H,13,14)
    Definition date:2017-12-03
    Last modified:2018-12-07
    Identifier:2-(3-oxidanylpropylamino)pyridine-4-carboxylic acid
    S O OH O O NH NH N CH 3
    CTK
    Name:2-[2-(methylsulfonylamino)ethylamino]pyridine-4-carboxylic acid
    Formula:C9 H13 N3 O4 S
    SMILES:C[S](=O)(=O)NCCNc1cc(ccn1)C(O)=O
    InChi:InChI=1S/C9H13N3O4S/c1-17(15,16)12-5-4-11-8-6-7(9(13)14)2-3-10-8/h2-3,6,12H,4-5H2,1H3,(H,10,11)(H,13,14)
    Definition date:2017-12-03
    Last modified:2018-12-07
    Identifier:2-[2-(methylsulfonylamino)ethylamino]pyridine-4-carboxylic acid
    N N N N + N + N O _ O O O O _ O CH 3 CH 3 CH 3
    CVZ
    Name:3-[(~{E})-5-[ethyl-[(2-nitrophenyl)methyl]amino]pent-1-enyl]-1-[5-[ethyl-[(2-nitrophenyl)methyl]amino]pentyl]-6-methyl-pyrimidine-2,4-dione
    Formula:C33 H44 N6 O6
    SMILES:CCN(CCCCCN1C(=CC(=O)N(C=CCCCN(CC)Cc2ccccc2[N+]([O-])=O)C1=O)C)Cc3ccccc3[N+]([O-])=O
    InChi:InChI=1S/C33H44N6O6/c1-4-34(25-28-16-8-10-18-30(28)38(42)43)20-12-6-14-22-36-27(3)24-32(40)37(33(36)41)23-15-7-13-21-35(5-2)26-29-17-9-11-19-31(29)39(44)45/h8-11,15-19,23-24H,4-7,12-14,20-22,25-26H2,1-3H3/b23-15+
    Definition date:2017-12-09
    Last modified:2018-12-07
    Identifier:3-[(~{E})-5-[ethyl-[(2-nitrophenyl)methyl]amino]pent-1-enyl]-1-[5-[ethyl-[(2-nitrophenyl)methyl]amino]pentyl]-6-methyl-pyrimidine-2,4-dione
    HO O NH H 3 C
    E7Y
    Name:(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide
    Formula:C22 H37 N O2
    SMILES:C(=O)(NCCO)CCC[C@H]=CC\C=C/C[C@H]=CC[C@H]=CCCCCC
    InChi:InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15-
    Synonyms:N-arachidonoylethanolamine
    Definition date:2017-12-07
    Last modified:2018-12-07
    Identifier:(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide
    O O CH 3 H 3 C N CH 3 O H 3 C N
    E9A
    Name:[(1~{R},2~{R},5~{S})-5-methyl-2-propan-2-yl-cyclohexyl] 2-[3-methyl-2-(phenoxymethyl)benzimidazol-1-yl]ethanoate
    Formula:C27 H35 N2 O3
    SMILES:C[CH]1CC[CH](C(C)C)[CH](C1)OC(=O)C[n]2c(COc3ccccc3)n(C)c4ccccc24
    InChi:InChI=1S/C27H35N2O3/c1-19(2)22-15-14-20(3)16-25(22)32-27(30)17-29-24-13-9-8-12-23(24)28(4)26(29)18-31-21-10-6-5-7-11-21/h5-13,19-20,22,25H,14-18H2,1-4H3/t20-,22+,25+/m0/s1
    Definition date:2017-12-13
    Last modified:2018-12-07
    Identifier:[(1~{R},2~{R},5~{S})-5-methyl-2-propan-2-yl-cyclohexyl] 2-[3-methyl-2-(phenoxymethyl)benzimidazol-1-yl]ethanoate
    O CH 3 N O HO HO
    E9G
    Name:{hydroxy[(1S)-1-phenylethyl]amino}(oxo)acetic acid
    Formula:C10 H11 N O4
    SMILES:c1cccc(C(C)N(C(=O)C(O)=O)O)c1
    InChi:InChI=1S/C10H11NO4/c1-7(8-5-3-2-4-6-8)11(15)9(12)10(13)14/h2-7,15H,1H3,(H,13,14)/t7-/m0/s1
    Definition date:2017-12-13
    Last modified:2018-12-07
    Identifier:{hydroxy[(1S)-1-phenylethyl]amino}(oxo)acetic acid
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