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GJB
GJB
Name:1-(2-phenylethyl)pyrimidine-2,4,6(1H,3H,5H)-trione
Formula:C12 H12 N2 O3
SMILES:O=C1N(C(=O)CC(=O)N1)CCc2ccccc2
InChi:InChI=1S/C12H12N2O3/c15-10-8-11(16)14(12(17)13-10)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,15,17)
Definition date:2012-07-30
Last modified:2014-05-09
Release date:2012-10-26
Identifier:1-(2-phenylethyl)pyrimidine-2,4,6(1H,3H,5H)-trione
GT6
GT6
Name:(2S,2'S)-N,N'-[(6,6'-difluoro-1H,1'H-2,2'-biindole-3,3'-diyl)bis{methanediyl[(2R,4S)-4-hydroxypyrrolidine-2,1-diyl][(2S)-1-oxobutane-1,2-diyl]}]bis[2-(methylamino)propanamide]
Formula:C42 H56 F2 N8 O6
SMILES:O=C(N6C(Cc5c1ccc(F)cc1nc5c3c(c2ccc(F)cc2n3)CC4N(C(=O)C(NC(=O)C(NC)C)CC)CC(O)C4)CC(O)C6)C(NC(=O)C(NC)C)CC
InChi:InChI=1S/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-27(53)15-25(51)17-31-29-11-9-23(43)13-35(29)47-37(31)38-32(30-12-10-24(44)14-36(30)48-38)18-26-16-28(54)20-52(26)42(58)34(8-2)50-40(56)22(4)46-6/h9-14,21-22,25-28,33-34,45-48,53-54H,7-8,15-20H2,1-6H3,(H,49,55)(H,50,56)/t21-,22-,25-,26-,27-,28-,33-,34-/m0/s1
Definition date:2013-05-22
Last modified:2014-05-09
Release date:2014-05-14
Identifier:(2S,2'S)-N,N'-[(6,6'-difluoro-1H,1'H-2,2'-biindole-3,3'-diyl)bis{methanediyl[(2R,4S)-4-hydroxypyrrolidine-2,1-diyl][(2S)-1-oxobutane-1,2-diyl]}]bis[2-(methylamino)propanamide] (non-preferred name)
2EX
2EX
Name:(4R,4a'S,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1-methyl-3',4',4a',10a'-tetrahydro-1'H-spiro[imidazole-4,10'-pyrano[4,3-b]chromen]-5(1H)-one
Formula:C20 H19 F N4 O3
SMILES:Fc1ncccc1c5cc3c(OC4C(C32N=C(N)N(C2=O)C)COCC4)cc5
InChi:InChI=1S/C20H19FN4O3/c1-25-18(26)20(24-19(25)22)13-9-11(12-3-2-7-23-17(12)21)4-5-15(13)28-16-6-8-27-10-14(16)20/h2-5,7,9,14,16H,6,8,10H2,1H3,(H2,22,24)/t14-,16-,20-/m0/s1
Definition date:2013-10-02
Last modified:2014-05-09
Release date:2014-05-14
Identifier:(4R,4a'S,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1-methyl-3',4',4a',10a'-tetrahydro-1'H-spiro[imidazole-4,10'-pyrano[4,3-b]chromen]-5(1H)-one
2JR
2JR
Name:5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole
Formula:C21 H25 N3 S
SMILES:n1cc(sc1c3cc2ccnc2cc3)C5(N4CCCC4)CCCCC5
InChi:InChI=1S/C21H25N3S/c1-2-9-21(10-3-1,24-12-4-5-13-24)19-15-23-20(25-19)17-6-7-18-16(14-17)8-11-22-18/h6-8,11,14-15,22H,1-5,9-10,12-13H2
Definition date:2013-11-07
Last modified:2014-05-09
Release date:2014-05-14
Identifier:5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole
2O6
2O6
Name:5-(trifluoromethyl)-1,2-benzoxazol-3-amine
Formula:C8 H5 F3 N2 O
SMILES:FC(F)(F)c2cc1c(onc1N)cc2
InChi:InChI=1S/C8H5F3N2O/c9-8(10,11)4-1-2-6-5(3-4)7(12)13-14-6/h1-3H,(H2,12,13)
Definition date:2013-12-13
Last modified:2014-05-09
Release date:2014-05-14
Identifier:5-(trifluoromethyl)-1,2-benzoxazol-3-amine
2O8
2O8
Name:4-[(trifluoromethyl)sulfanyl]benzamide
Formula:C8 H6 F3 N O S
SMILES:FC(F)(F)Sc1ccc(cc1)C(=O)N
InChi:InChI=1S/C8H6F3NOS/c9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h1-4H,(H2,12,13)
Definition date:2013-12-13
Last modified:2014-05-09
Release date:2014-05-14
Identifier:4-[(trifluoromethyl)sulfanyl]benzamide
IBH
IBH
Name:(NZ)-2-[2,6-bis(fluoranyl)phenyl]-N-[5-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)-1-oxidanyl-ethyl]-3H-1,3,4-thiadiazol-2-ylidene]ethanamide
Formula:C16 H14 F2 N4 O2 S2
SMILES:O=C(N=C1/SC(=NN1)C(O)(c2nc(cs2)C)C)Cc3c(F)cccc3F
InChi:InChI=1S/C16H14F2N4O2S2/c1-8-7-25-13(19-8)16(2,24)14-21-22-15(26-14)20-12(23)6-9-10(17)4-3-5-11(9)18/h3-5,7,24H,6H2,1-2H3,(H,20,22,23)/t16-/m0/s1
Definition date:2013-05-31
Last modified:2014-05-09
Release date:2013-12-11
Identifier:2-(2,6-difluorophenyl)-N-[(2Z)-5-[(1R)-1-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2(3H)-ylidene]acetamide
IQG
IQG
Name:N-(2-amino-3-methyl-3H-imidazo[4,5-f]quinolin-5-yl)-2'-deoxyguanosine 5'-(dihydrogen phosphate)
Formula:C21 H22 N9 O7 P
SMILES:O=P(O)(O)OCC6OC(n5cnc4c5N=C(Nc3c1ncccc1c2nc(N)n(c2c3)C)NC4=O)CC6O
InChi:InChI=1S/C21H22N9O7P/c1-29-11-5-10(15-9(3-2-4-23-15)16(11)26-20(29)22)25-21-27-18-17(19(32)28-21)24-8-30(18)14-6-12(31)13(37-14)7-36-38(33,34)35/h2-5,8,12-14,31H,6-7H2,1H3,(H2,22,26)(H2,33,34,35)(H2,25,27,28,32)/t12-,13+,14+/m0/s1
Definition date:2013-11-06
Last modified:2014-05-09
Release date:2014-05-14
Identifier:N-(2-amino-3-methyl-3H-imidazo[4,5-f]quinolin-5-yl)-2'-deoxyguanosine 5'-(dihydrogen phosphate)
K08
K08
Name:5-(2-{(1Z)-2-methyl-1-[4-(propan-2-yl)benzylidene]-1H-inden-3-yl}ethyl)-1H-tetrazole
Formula:C23 H24 N4
SMILES:n1nnnc1CCC3=C(C(=Cc2ccc(cc2)C(C)C)c4ccccc34)C
InChi:InChI=1S/C23H24N4/c1-15(2)18-10-8-17(9-11-18)14-22-16(3)19(12-13-23-24-26-27-25-23)20-6-4-5-7-21(20)22/h4-11,14-15H,12-13H2,1-3H3,(H,24,25,26,27)/b22-14-
Definition date:2013-11-06
Last modified:2014-05-09
Release date:2014-05-14
Identifier:5-(2-{(1Z)-2-methyl-1-[4-(propan-2-yl)benzylidene]-1H-inden-3-yl}ethyl)-1H-tetrazole
K09
K09
Name:5-(2-{(1Z)-5-fluoro-2-methyl-1-[4-(propan-2-yl)benzylidene]-1H-inden-3-yl}ethyl)-1H-tetrazole
Formula:C23 H23 F N4
SMILES:Fc4ccc2c(C(=C(C2=Cc1ccc(cc1)C(C)C)C)CCc3nnnn3)c4
InChi:InChI=1S/C23H23FN4/c1-14(2)17-6-4-16(5-7-17)12-21-15(3)19(10-11-23-25-27-28-26-23)22-13-18(24)8-9-20(21)22/h4-9,12-14H,10-11H2,1-3H3,(H,25,26,27,28)/b21-12-
Definition date:2013-10-17
Last modified:2014-05-09
Release date:2014-05-14
Identifier:5-(2-{(1Z)-5-fluoro-2-methyl-1-[4-(propan-2-yl)benzylidene]-1H-inden-3-yl}ethyl)-1H-tetrazole
56D
56D
Name:(3R)-2-oxo-3-phenylbutanoic acid
Formula:C10 H10 O3
SMILES:O=C(O)C(=O)C(c1ccccc1)C
InChi:InChI=1S/C10H10O3/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13)/t7-/m1/s1
Definition date:2013-05-15
Last modified:2014-05-07
Release date:2014-05-07
Identifier:(3R)-2-oxo-3-phenylbutanoic acid
S20
S20
Name:(1S)-2-(6-amino-4-methylpyridin-2-yl)-1-{3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]phenyl}ethanol
Formula:C22 H26 N4 O
SMILES:n1c(N)cc(cc1CCc2cccc(c2)C(O)Cc3nc(N)cc(c3)C)C
InChi:InChI=1S/C22H26N4O/c1-14-8-18(25-21(23)10-14)7-6-16-4-3-5-17(12-16)20(27)13-19-9-15(2)11-22(24)26-19/h3-5,8-12,20,27H,6-7,13H2,1-2H3,(H2,23,25)(H2,24,26)/t20-/m0/s1
Definition date:2014-03-17
Last modified:2014-05-02
Release date:2014-05-07
Identifier:(1S)-2-(6-amino-4-methylpyridin-2-yl)-1-{3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]phenyl}ethanol
SXI
SXI
Name:(3S,4aS,6S,8aR)-6-[3-chloro-2-(1H-tetrazol-5-yl)phenoxy]decahydroisoquinoline-3-carboxylic acid
Formula:C17 H20 Cl N5 O3
SMILES:O=C(O)C4NCC3C(CC(Oc1c(c(Cl)ccc1)c2nnnn2)CC3)C4
InChi:InChI=1S/C17H20ClN5O3/c18-12-2-1-3-14(15(12)16-20-22-23-21-16)26-11-5-4-9-8-19-13(17(24)25)7-10(9)6-11/h1-3,9-11,13,19H,4-8H2,(H,24,25)(H,20,21,22,23)/t9-,10+,11-,13-/m0/s1
Definition date:2013-09-11
Last modified:2014-05-02
Release date:2014-05-07
Identifier:(3S,4aS,6S,8aR)-6-[3-chloro-2-(1H-tetrazol-5-yl)phenoxy]decahydroisoquinoline-3-carboxylic acid
S5D
S5D
Name:(R)-6-(2-Amino-2-(3-(2-(6-amino-4-methylpyridin-2-yl)ethyl)phenyl)ethyl)-4-methylpyridin-2-amine
Formula:C22 H27 N5
SMILES:n1c(N)cc(cc1CCc2cccc(c2)C(N)Cc3nc(N)cc(c3)C)C
InChi:InChI=1S/C22H27N5/c1-14-8-18(26-21(24)10-14)7-6-16-4-3-5-17(12-16)20(23)13-19-9-15(2)11-22(25)27-19/h3-5,8-12,20H,6-7,13,23H2,1-2H3,(H2,24,26)(H2,25,27)/t20-/m1/s1
Definition date:2014-03-17
Last modified:2014-05-02
Release date:2014-05-07
Identifier:6-[(2R)-2-amino-2-{3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]phenyl}ethyl]-4-methylpyridin-2-amine
S7K
S7K
Name:(S)-6-(2-amino-2-(3-(2-(4-methylpyridin-2-yl)ethyl)phenyl)ethyl)-4-methylpyridin-2-amine
Formula:C22 H26 N4
SMILES:n1ccc(cc1CCc2cccc(c2)C(N)Cc3nc(N)cc(c3)C)C
InChi:InChI=1S/C22H26N4/c1-15-8-9-25-19(10-15)7-6-17-4-3-5-18(13-17)21(23)14-20-11-16(2)12-22(24)26-20/h3-5,8-13,21H,6-7,14,23H2,1-2H3,(H2,24,26)/t21-/m0/s1
Definition date:2014-03-17
Last modified:2014-05-02
Release date:2014-05-07
Identifier:6-[(2S)-2-amino-2-{3-[2-(4-methylpyridin-2-yl)ethyl]phenyl}ethyl]-4-methylpyridin-2-amine
RFV
RFV
Name:rifamycin SV
Formula:C37 H49 N O12
SMILES:O=C(OC4C(C)C(OC)C=COC3(Oc2c(c(O)c1c(O)c(cc(O)c1c2C3O)NC(=O)C(=CC=CC(C)C(O)C(C)C(O)C4C)C)C)C)C
InChi:InChI=1S/C37H49NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,35,40-45H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,35+,37-/m0/s1
Definition date:2014-01-30
Last modified:2014-05-02
Release date:2014-05-07
Identifier:(1R,2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-1,5,6,9,17,19-hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-11-oxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate
VIQ
VIQ
Name:4-METHOXY-2,3,6-TRIMETHYL-N-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)BENZENESULFONAMIDE
Formula:C16 H23 N3 O3 S
SMILES:O=S(=O)(Nc1c(nn(c1C)C)C)c2c(cc(OC)c(c2C)C)C
InChi:InChI=1S/C16H23N3O3S/c1-9-8-14(22-7)10(2)11(3)16(9)23(20,21)18-15-12(4)17-19(6)13(15)5/h8,18H,1-7H3
Definition date:2011-09-29
Last modified:2014-05-02
Identifier:4-methoxy-2,3,6-trimethyl-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide
2U2
2U2
Name:(2E)-2-({[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}acetyl]amino}-3-oxopropyl]oxy}imino)pentanedioic acid
Formula:C19 H20 N6 O11 S
SMILES:O=C(O)C(=NOCC(C=O)NC(=O)C(=NOCC1=CC(=O)C(O)=CN1O)/c2nc(sc2)N)CCC(=O)O
InChi:InChI=1S/C19H20N6O11S/c20-19-22-12(8-37-19)16(24-36-7-10-3-13(27)14(28)4-25(10)34)17(31)21-9(5-26)6-35-23-11(18(32)33)1-2-15(29)30/h3-5,8-9,28,34H,1-2,6-7H2,(H2,20,22)(H,21,31)(H,29,30)(H,32,33)/b23-11+,24-16-/t9-/m1/s1
Definition date:2014-02-04
Last modified:2014-05-02
Release date:2014-05-07
Identifier:(2E)-2-({[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}acetyl]amino}-3-oxopropyl]oxy}imino)pentanedioic acid
2U3
2U3
Name:(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}-N-{(2S)-1-hydroxy-3-methyl-3-[(sulfooxy)amino]butan-2-yl}ethanamide
Formula:C16 H22 N6 O10 S2
SMILES:O=S(=O)(O)ONC(C)(C)C(NC(=O)C(=NOCC1=CC(=O)C(O)=CN1O)/c2nc(sc2)N)CO
InChi:InChI=1S/C16H22N6O10S2/c1-16(2,21-32-34(28,29)30)12(5-23)19-14(26)13(9-7-33-15(17)18-9)20-31-6-8-3-10(24)11(25)4-22(8)27/h3-4,7,12,21,23,25,27H,5-6H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29,30)/b20-13-/t12-/m1/s1
Definition date:2014-02-04
Last modified:2014-05-02
Release date:2014-05-07
Identifier:(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}-N-{(2S)-1-hydroxy-3-methyl-3-[(sulfooxy)amino]butan-2-yl}ethanamide
2U4
2U4
Name:(4Z,8S,11E,14S)-5-(2-amino-1,3-thiazol-4-yl)-14-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-8-formyl-2-methyl-6-oxo-3,10-dioxa-4,7,11-triazatetradeca-4,11-diene-2,12,14-tricarboxylic acid
Formula:C25 H24 N6 O14 S
SMILES:O=C(O)C(N2C(=O)c1cc(O)c(O)cc1C2=O)CC(=NOCC(C=O)NC(=O)C(=NOC(C(=O)O)(C)C)/c3nc(sc3)N)/C(=O)O
InChi:InChI=1S/C25H24N6O14S/c1-25(2,23(42)43)45-30-17(13-8-46-24(26)28-13)18(35)27-9(6-32)7-44-29-12(21(38)39)5-14(22(40)41)31-19(36)10-3-15(33)16(34)4-11(10)20(31)37/h3-4,6,8-9,14,33-34H,5,7H2,1-2H3,(H2,26,28)(H,27,35)(H,38,39)(H,40,41)(H,42,43)/b29-12+,30-17-/t9-,14+/m1/s1
Definition date:2014-02-04
Last modified:2014-05-02
Release date:2014-05-07
Identifier:(4Z,8S,11E,14S)-5-(2-amino-1,3-thiazol-4-yl)-14-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-8-formyl-2-methyl-6-oxo-3,10-dioxa-4,7,11-triazatetradeca-4,11-diene-2,12,14-tricarboxylic acid
2XC
2XC
Name:(2E)-1-(2-hydroxyphenyl)-3-[(3R)-3-phenylpiperidin-1-yl]prop-2-en-1-one
Formula:C20 H21 N O2
SMILES:O=C(C=CN2CCCC(c1ccccc1)C2)c3ccccc3O
InChi:InChI=1S/C20H21NO2/c22-19-11-5-4-10-18(19)20(23)12-14-21-13-6-9-17(15-21)16-7-2-1-3-8-16/h1-5,7-8,10-12,14,17,22H,6,9,13,15H2/b14-12+/t17-/m0/s1
Definition date:2014-04-03
Last modified:2014-05-02
Release date:2014-05-07
Identifier:(2E)-1-(2-hydroxyphenyl)-3-[(3R)-3-phenylpiperidin-1-yl]prop-2-en-1-one
2XD
2XD
Name:(2E)-1-(2-hydroxyphenyl)-3-(2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)prop-2-en-1-one
Formula:C15 H15 N3 O2
SMILES:O=C(c1ccccc1O)C=CN3CCc2cnnc2C3
InChi:InChI=1S/C15H15N3O2/c19-14-4-2-1-3-12(14)15(20)6-8-18-7-5-11-9-16-17-13(11)10-18/h1-4,6,8-9,19H,5,7,10H2,(H,16,17)/b8-6+
Definition date:2014-04-03
Last modified:2014-05-02
Release date:2014-05-07
Identifier:(2E)-1-(2-hydroxyphenyl)-3-(2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)prop-2-en-1-one
18U
18U
Name:3-[(4-carboxybenzyl)sulfamoyl]thiophene-2-carboxylic acid
Formula:C13 H11 N O6 S2
SMILES:O=S(=O)(c1c(scc1)C(=O)O)NCc2ccc(C(=O)O)cc2
InChi:InChI=1S/C13H11NO6S2/c15-12(16)9-3-1-8(2-4-9)7-14-22(19,20)10-5-6-21-11(10)13(17)18/h1-6,14H,7H2,(H,15,16)(H,17,18)
Definition date:2013-04-02
Last modified:2014-05-02
Release date:2014-05-07
Identifier:3-[(4-carboxybenzyl)sulfamoyl]thiophene-2-carboxylic acid
1MW
1MW
Name:3-{[3-(4-carboxyphenyl)propyl]sulfamoyl}thiophene-2-carboxylic acid
Formula:C15 H15 N O6 S2
SMILES:O=S(=O)(c1c(scc1)C(=O)O)NCCCc2ccc(C(=O)O)cc2
InChi:InChI=1S/C15H15NO6S2/c17-14(18)11-5-3-10(4-6-11)2-1-8-16-24(21,22)12-7-9-23-13(12)15(19)20/h3-7,9,16H,1-2,8H2,(H,17,18)(H,19,20)
Definition date:2013-04-02
Last modified:2014-05-02
Release date:2014-05-07
Identifier:3-{[3-(4-carboxyphenyl)propyl]sulfamoyl}thiophene-2-carboxylic acid
1Y8
1Y8
Name:2-(trimethyl-lambda~5~-arsanyl)ethanol
Formula:C5 H14 As O
SMILES:OCC[As](C)(C)C
InChi:InChI=1S/C5H15AsO/c1-6(2,3)4-5-7/h6-7H,4-5H2,1-3H3
Definition date:2013-07-31
Last modified:2014-05-02
Release date:2014-05-07
Identifier:2-(trimethyl-lambda~5~-arsanyl)ethanol

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PDB entries from 2024-08-07

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