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    O HO OH O P HO O P OH O O P OH O HO O O N N HN NH 2 N N O
    01G
    Name:8-morpholin-4-ylguanosine 5'-(tetrahydrogen triphosphate)
    Formula:C14 H23 N6 O15 P3
    SMILES:O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n2c(nc1c2N=C(N)NC1=O)N3CCOCC3)C(O)C4O
    InChi:InChI=1S/C14H23N6O15P3/c15-13-17-10-7(11(23)18-13)16-14(19-1-3-31-4-2-19)20(10)12-9(22)8(21)6(33-12)5-32-37(27,28)35-38(29,30)34-36(24,25)26/h6,8-9,12,21-22H,1-5H2,(H,27,28)(H,29,30)(H2,24,25,26)(H3,15,17,18,23)/t6-,8-,9-,12-/m1/s1
    Definition date:2007-09-18
    Last modified:2011-06-04
    Identifier:8-morpholin-4-ylguanosine 5'-(tetrahydrogen triphosphate)
    NH 2 N H H 2 N
    01H
    Name:4-hydrazinylbutan-1-amine
    Formula:C4 H13 N3
    SMILES:NCCCCNN
    InChi:InChI=1S/C4H13N3/c5-3-1-2-4-7-6/h7H,1-6H2
    Definition date:2011-02-22
    Last modified:2012-01-13
    Identifier:4-hydrazinylbutan-1-amine
    OH O HO O O O
    01I
    Name:naphtho[2,1-b:7,6-b']difuran-2,8-dicarboxylic acid
    Formula:C16 H8 O6
    SMILES:O=C(O)c1oc4c(c1)c3cc2oc(cc2cc3cc4)C(=O)O
    InChi:InChI=1S/C16H8O6/c17-15(18)13-4-8-3-7-1-2-11-10(6-14(21-11)16(19)20)9(7)5-12(8)22-13/h1-6H,(H,17,18)(H,19,20)
    Definition date:2010-03-26
    Last modified:2011-06-04
    Identifier:naphtho[2,1-b:7,6-b']difuran-2,8-dicarboxylic acid
    HO O N OH N H O
    01J
    Name:N-[(S)-hydroxy(morpholin-4-yl)methyl]-beta-phenyl-D-phenylalanine
    Formula:C20 H24 N2 O4
    SMILES:O=C(O)C(NC(O)N1CCOCC1)C(c2ccccc2)c3ccccc3
    InChi:InChI=1S/C20H24N2O4/c23-19(24)18(21-20(25)22-11-13-26-14-12-22)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-18,20-21,25H,11-14H2,(H,23,24)/t18-,20+/m1/s1
    Definition date:2011-02-22
    Last modified:2012-01-13
    Identifier:N-[(S)-hydroxy(morpholin-4-yl)methyl]-beta-phenyl-D-phenylalanine
    O O OH O O HO HO CH 3 O NH 2 O O O P O HO N N N N H 2 N HN P O P O CH 3 CH 3 HO HN OH S HN HN O O
    01K
    Name:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R,20R)-20-carbamoyl-3-hydroxy-2,2-dimethyl-4,8,14,22-tetraoxo-12-thia-5,9,15,21-tetraazatricos-1-yl dihydrogen diphosphate
    Formula:C31 H53 N10 O19 P3 S
    SMILES:O=C(N)C(NC(=O)C)CCCCNC(=O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
    InChi:InChI=1S/C31H53N10O19P3S/c1-17(42)40-18(27(33)47)6-4-5-8-34-21(44)13-64-11-10-35-20(43)7-9-36-29(48)25(46)31(2,3)14-57-63(54,55)60-62(52,53)56-12-19-24(59-61(49,50)51)23(45)30(58-19)41-16-39-22-26(32)37-15-38-28(22)41/h15-16,18-19,23-25,30,45-46H,4-14H2,1-3H3,(H2,33,47)(H,34,44)(H,35,43)(H,36,48)(H,40,42)(H,52,53)(H,54,55)(H2,32,37,38)(H2,49,50,51)/t18-,19-,23-,24-,25+,30-/m1/s1
    Synonyms:Lysine-COENZYME A derivative
    Definition date:2007-12-13
    Last modified:2011-06-04
    Identifier:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R,20R)-20-carbamoyl-3-hydroxy-2,2-dimethyl-4,8,14,22-tetraoxo-12-thia-5,9,15,21-tetraazatricos-1-yl dihydrogen diphosphate
    CH 3 O B OH HO NH 2
    01L
    Name:[(1R)-1-amino-4-methoxybutyl]boronic acid
    Formula:C5 H14 B N O3
    SMILES:OB(O)C(N)CCCOC
    InChi:InChI=1S/C5H14BNO3/c1-10-4-2-3-5(7)6(8)9/h5,8-9H,2-4,7H2,1H3/t5-/m0/s1
    Definition date:2011-02-22
    Last modified:2012-01-13
    Identifier:[(1R)-1-amino-4-methoxybutyl]boronic acid
    O N HN NH 2 OH
    01M
    Name:(3S)-1-carbamimidoylpiperidine-3-carboxylic acid
    Formula:C7 H13 N3 O2
    SMILES:O=C(O)C1CCCN(C(=[N@H])N)C1
    InChi:InChI=1S/C7H13N3O2/c8-7(9)10-3-1-2-5(4-10)6(11)12/h5H,1-4H2,(H3,8,9)(H,11,12)/t5-/m0/s1
    Definition date:2011-02-22
    Last modified:2012-01-13
    Identifier:(3S)-1-carbamimidoylpiperidine-3-carboxylic acid
    O HN HO O OH
    01N
    Name:N-(carboxymethyl)-3-cyclohexyl-D-alanine
    Formula:C11 H19 N O4
    SMILES:O=C(O)C(NCC(=O)O)CC1CCCCC1
    InChi:InChI=1S/C11H19NO4/c13-10(14)7-12-9(11(15)16)6-8-4-2-1-3-5-8/h8-9,12H,1-7H2,(H,13,14)(H,15,16)/t9-/m1/s1
    Definition date:2011-02-24
    Last modified:2012-01-13
    Identifier:N-(carboxymethyl)-3-cyclohexyl-D-alanine
    HN NH 2 N H 3 C NH 2
    01O
    Name:4-(aminomethyl)-1-methyl-1H-pyrrole-2-carboximidamide
    Formula:C7 H12 N4
    SMILES:[N@H]=C(c1cc(cn1C)CN)N
    InChi:InChI=1S/C7H12N4/c1-11-4-5(3-8)2-6(11)7(9)10/h2,4H,3,8H2,1H3,(H3,9,10)
    Definition date:2011-02-24
    Last modified:2012-01-13
    Identifier:4-(aminomethyl)-1-methyl-1H-pyrrole-2-carboximidamide
    H 3 C N H N N N O N H O N
    01P
    Name:N~2~-[3-methoxy-4-(morpholin-4-yl)phenyl]-N~4~-(quinolin-3-yl)pyrimidine-2,4-diamine
    Formula:C24 H24 N6 O2
    SMILES:n1c5c(cc(c1)Nc2nc(ncc2)Nc4cc(OC)c(N3CCOCC3)cc4)cccc5
    InChi:InChI=1S/C24H24N6O2/c1-31-22-15-18(6-7-21(22)30-10-12-32-13-11-30)28-24-25-9-8-23(29-24)27-19-14-17-4-2-3-5-20(17)26-16-19/h2-9,14-16H,10-13H2,1H3,(H2,25,27,28,29)
    Synonyms:None
    Definition date:2011-02-17
    Last modified:2011-06-04
    Identifier:N~2~-[3-methoxy-4-(morpholin-4-yl)phenyl]-N~4~-(quinolin-3-yl)pyrimidine-2,4-diamine
    HN NH 2 N H 3 C H 2 N
    01Q
    Name:5-(aminomethyl)-1-methyl-1H-pyrrole-2-carboximidamide
    Formula:C7 H12 N4
    SMILES:[N@H]=C(c1ccc(n1C)CN)N
    InChi:InChI=1S/C7H12N4/c1-11-5(4-8)2-3-6(11)7(9)10/h2-3H,4,8H2,1H3,(H3,9,10)
    Definition date:2011-02-24
    Last modified:2012-01-13
    Identifier:5-(aminomethyl)-1-methyl-1H-pyrrole-2-carboximidamide
    H 2 N HN N
    01R
    Name:N-(pyridin-4-yl)ethane-1,2-diamine
    Formula:C7 H11 N3
    SMILES:n1ccc(NCCN)cc1
    InChi:InChI=1S/C7H11N3/c8-3-6-10-7-1-4-9-5-2-7/h1-2,4-5H,3,6,8H2,(H,9,10)
    Definition date:2011-02-24
    Last modified:2012-01-13
    Identifier:N-(pyridin-4-yl)ethane-1,2-diamine
    O NH 2 O N H CH 3 O HN NH CH 3 CH 3 O HO
    01S
    Name:N-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-alanylglycinamide
    Formula:C12 H22 N4 O5
    SMILES:O=C(N)CNC(=O)C(NC(=O)C(C(=O)NO)CC(C)C)C
    InChi:InChI=1S/C12H22N4O5/c1-6(2)4-8(12(20)16-21)11(19)15-7(3)10(18)14-5-9(13)17/h6-8,21H,4-5H2,1-3H3,(H2,13,17)(H,14,18)(H,15,19)(H,16,20)/t7-,8-/m0/s1
    Definition date:2008-12-12
    Last modified:2011-07-13
    Identifier:N-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-alanylglycinamide
    O NH 2 H 3 C N H 3 C HO CH 3 CH 3 H 3 C
    01T
    Name:[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)pyridin-3-yl]acetic acid
    Formula:C22 H30 N2 O2
    SMILES:O=C(O)Cc1c(nc(c(c1c2ccc(cc2)C)CN)CC(C)(C)C)CC
    InChi:InChI=1S/C22H30N2O2/c1-6-18-16(11-20(25)26)21(15-9-7-14(2)8-10-15)17(13-23)19(24-18)12-22(3,4)5/h7-10H,6,11-13,23H2,1-5H3,(H,25,26)
    Synonyms:TAK-100
    Definition date:2010-08-06
    Last modified:2020-06-17
    Identifier:[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)pyridin-3-yl]acetic acid
    H 2 N S NH 2 N
    01U
    Name:1,3-benzothiazole-2,6-diamine
    Formula:C7 H7 N3 S
    SMILES:n1c2ccc(cc2sc1N)N
    InChi:InChI=1S/C7H7N3S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,8H2,(H2,9,10)
    Definition date:2011-02-24
    Last modified:2012-01-13
    Identifier:1,3-benzothiazole-2,6-diamine
    H 2 N Cl Cl
    01V
    Name:1-(2,5-dichlorophenyl)methanamine
    Formula:C7 H7 Cl2 N
    SMILES:Clc1ccc(Cl)cc1CN
    InChi:InChI=1S/C7H7Cl2N/c8-6-1-2-7(9)5(3-6)4-10/h1-3H,4,10H2
    Definition date:2011-02-24
    Last modified:2012-01-13
    Identifier:1-(2,5-dichlorophenyl)methanamine
    O _ O O + H 3 N HN _ O _ O + N O + N
    01W
    Name:(2S)-2-ammonio-4-[(2,4-dinitrophenyl)amino]butanoate
    Formula:C10 H12 N4 O6
    SMILES:[O-][N+](=O)c1ccc(NCCC(C([O-])=O)[NH3+])c(c1)[N+]([O-])=O
    InChi:InChI=1S/C10H12N4O6/c11-7(10(15)16)3-4-12-8-2-1-6(13(17)18)5-9(8)14(19)20/h1-2,5,7,12H,3-4,11H2,(H,15,16)/t7-/m0/s1
    Definition date:2008-07-21
    Last modified:2011-06-04
    Identifier:(2S)-2-ammonio-4-[(2,4-dinitrophenyl)amino]butanoate
    H 2 N Cl O O HO
    01X
    Name:[2-(aminomethyl)-4-chlorophenoxy]acetic acid
    Formula:C9 H10 Cl N O3
    SMILES:Clc1cc(c(OCC(=O)O)cc1)CN
    InChi:InChI=1S/C9H10ClNO3/c10-7-1-2-8(6(3-7)4-11)14-5-9(12)13/h1-3H,4-5,11H2,(H,12,13)
    Definition date:2011-02-24
    Last modified:2012-01-13
    Identifier:[2-(aminomethyl)-4-chlorophenoxy]acetic acid
    O O OH
    01Y
    Name:(cyclopentyloxy)acetic acid
    Formula:C7 H12 O3
    SMILES:O=C(O)COC1CCCC1
    InChi:InChI=1S/C7H12O3/c8-7(9)5-10-6-3-1-2-4-6/h6H,1-5H2,(H,8,9)
    Definition date:2011-02-24
    Last modified:2012-01-13
    Identifier:(cyclopentyloxy)acetic acid
    O O OH
    01Z
    Name:(cyclohexyloxy)acetic acid
    Formula:C8 H14 O3
    SMILES:O=C(O)COC1CCCCC1
    InChi:InChI=1S/C8H14O3/c9-8(10)6-11-7-4-2-1-3-5-7/h7H,1-6H2,(H,9,10)
    Definition date:2011-02-24
    Last modified:2012-01-13
    Identifier:(cyclohexyloxy)acetic acid
    _ O O N H O F + N F F
    020
    Name:N-(furan-2-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline
    Formula:C12 H9 F3 N2 O3
    SMILES:FC(F)(F)c1ccc(c([N+]([O-])=O)c1)NCc2occc2
    InChi:InChI=1S/C12H9F3N2O3/c13-12(14,15)8-3-4-10(11(6-8)17(18)19)16-7-9-2-1-5-20-9/h1-6,16H,7H2
    Definition date:2009-05-07
    Last modified:2011-06-04
    Identifier:N-(furan-2-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline
    O HN OH
    021
    Name:N-cyclopentylglycine
    Formula:C7 H13 N O2
    SMILES:O=C(O)CNC1CCCC1
    InChi:InChI=1S/C7H13NO2/c9-7(10)5-8-6-3-1-2-4-6/h6,8H,1-5H2,(H,9,10)
    Definition date:2011-02-24
    Last modified:2012-01-13
    Identifier:N-cyclopentylglycine
    N H 3 C NH 2 O HO O N N
    022
    Name:3-{1-(4-carbamoyl-2-methylphenyl)-5-[4-(1H-imidazol-1-yl)phenyl]-1H-pyrrol-2-yl}propanoic acid
    Formula:C24 H22 N4 O3
    SMILES:O=C(O)CCc4ccc(c2ccc(n1ccnc1)cc2)n4c3c(cc(C(=O)N)cc3)C
    InChi:InChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27/h2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30)
    Synonyms:N6022
    Definition date:2011-02-09
    Last modified:2020-06-17
    Identifier:3-{1-(4-carbamoyl-2-methylphenyl)-5-[4-(1H-imidazol-1-yl)phenyl]-1H-pyrrol-2-yl}propanoic acid
    H 3 C O HO N H 3 C O N H CH 3 H 3 C H 3 C O NH
    023
    Name:N^2^-[(2R)-2-{(1S)-1-[FORMYL(HYDROXY)AMINO]ETHYL}-5-PHENYLPENTANOYL]-N,3-DIMETHYL-L-VALINAMIDE
    Formula:C21 H33 N3 O4
    SMILES:O=C(NC)C(NC(=O)C(CCCc1ccccc1)C(N(O)C=O)C)C(C)(C)C
    InChi:InChI=1S/C21H33N3O4/c1-15(24(28)14-25)17(13-9-12-16-10-7-6-8-11-16)19(26)23-18(20(27)22-5)21(2,3)4/h6-8,10-11,14-15,17-18,28H,9,12-13H2,1-5H3,(H,22,27)(H,23,26)/t15-,17+,18+/m0/s1
    Definition date:2009-07-22
    Last modified:2011-06-04
    Identifier:N~2~-[(2R)-2-{(1S)-1-[formyl(hydroxy)amino]ethyl}-5-phenylpentanoyl]-N,3-dimethyl-L-valinamide
    N H O OH O Br S HO O
    024
    Name:4-BROMO-3-(CARBOXYMETHOXY)-5-[3-(CYCLOHEXYLAMINO)PHENYL]THIOPHENE-2-CARBOXYLIC ACID
    Formula:C19 H20 Br N O5 S
    SMILES:O=C(O)c3sc(c1cc(ccc1)NC2CCCCC2)c(Br)c3OCC(=O)O
    InChi:InChI=1S/C19H20BrNO5S/c20-15-16(26-10-14(22)23)18(19(24)25)27-17(15)11-5-4-8-13(9-11)21-12-6-2-1-3-7-12/h4-5,8-9,12,21H,1-3,6-7,10H2,(H,22,23)(H,24,25)
    Definition date:2006-06-20
    Last modified:2011-06-04
    Identifier:4-bromo-3-(carboxymethoxy)-5-[3-(cyclohexylamino)phenyl]thiophene-2-carboxylic acid
    169117
    PDB entries from 2020-09-23