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ZB6
ZB6
Name:(2R,6R)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid
Formula:C10 H17 N O3 S
SMILES:O=C(N1C(C(=O)O)CCCC1C)CCS
InChi:InChI=1S/C10H17NO3S/c1-7-3-2-4-8(10(13)14)11(7)9(12)5-6-15/h7-8,15H,2-6H2,1H3,(H,13,14)/t7-,8-/m1/s1
Definition date:2013-06-05
Last modified:2014-05-16
Release date:2014-05-21
Identifier:(2R,6R)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid
2QM
2QM
Name:N~2~-{[(S)-carboxy(4-hydroxyphenyl)methyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine
Formula:C22 H24 I N3 O7
SMILES:Ic1ccc(cc1)C(=O)NCCCCC(C(=O)O)NC(=O)NC(c2ccc(O)cc2)C(=O)O
InChi:InChI=1S/C22H24IN3O7/c23-15-8-4-14(5-9-15)19(28)24-12-2-1-3-17(20(29)30)25-22(33)26-18(21(31)32)13-6-10-16(27)11-7-13/h4-11,17-18,27H,1-3,12H2,(H,24,28)(H,29,30)(H,31,32)(H2,25,26,33)/t17-,18-/m0/s1
Definition date:2014-01-09
Last modified:2014-05-16
Release date:2014-05-21
Identifier:N~2~-{[(S)-carboxy(4-hydroxyphenyl)methyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine
2QN
2QN
Name:N~2~-{[(1S)-1-carboxy-2-(pyridin-4-yl)ethyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine
Formula:C22 H25 I N4 O6
SMILES:Ic1ccc(cc1)C(=O)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)Cc2ccncc2
InChi:InChI=1S/C22H25IN4O6/c23-16-6-4-15(5-7-16)19(28)25-10-2-1-3-17(20(29)30)26-22(33)27-18(21(31)32)13-14-8-11-24-12-9-14/h4-9,11-12,17-18H,1-3,10,13H2,(H,25,28)(H,29,30)(H,31,32)(H2,26,27,33)/t17-,18-/m0/s1
Definition date:2014-01-09
Last modified:2014-05-16
Release date:2014-05-21
Identifier:N~2~-{[(1S)-1-carboxy-2-(pyridin-4-yl)ethyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine
2QP
2QP
Name:N~2~-{[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine
Formula:C21 H24 I N3 O7
SMILES:Ic1ccc(cc1)C(=O)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)Cc2occc2
InChi:InChI=1S/C21H24IN3O7/c22-14-8-6-13(7-9-14)18(26)23-10-2-1-5-16(19(27)28)24-21(31)25-17(20(29)30)12-15-4-3-11-32-15/h3-4,6-9,11,16-17H,1-2,5,10,12H2,(H,23,26)(H,27,28)(H,29,30)(H2,24,25,31)/t16-,17-/m0/s1
Definition date:2014-01-09
Last modified:2014-05-16
Release date:2014-05-21
Identifier:N~2~-{[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine
2QQ
2QQ
Name:N~2~-{[(1S)-1-carboxybut-3-yn-1-yl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine
Formula:C19 H22 I N3 O6
SMILES:O=C(c1ccc(I)cc1)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)CC#C
InChi:InChI=1S/C19H22IN3O6/c1-2-5-14(17(25)26)22-19(29)23-15(18(27)28)6-3-4-11-21-16(24)12-7-9-13(20)10-8-12/h1,7-10,14-15H,3-6,11H2,(H,21,24)(H,25,26)(H,27,28)(H2,22,23,29)/t14-,15-/m0/s1
Definition date:2014-01-09
Last modified:2014-05-16
Release date:2014-05-21
Identifier:N~2~-{[(1S)-1-carboxybut-3-yn-1-yl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine
2QS
2QS
Name:(2S)-2-[({(1S)-1-carboxy-2-[(2S)-oxiran-2-yl]ethyl}carbamoyl)amino]-6-[(4-iodobenzoyl)amino]hexanoic acid (non-preferred name)
Formula:C19 H24 I N3 O7
SMILES:O=C(NC(C(=O)O)CC1OC1)NC(C(=O)O)CCCCNC(=O)c2ccc(I)cc2
InChi:InChI=1S/C19H24IN3O7/c20-12-6-4-11(5-7-12)16(24)21-8-2-1-3-14(17(25)26)22-19(29)23-15(18(27)28)9-13-10-30-13/h4-7,13-15H,1-3,8-10H2,(H,21,24)(H,25,26)(H,27,28)(H2,22,23,29)/t13-,14-,15-/m0/s1
Definition date:2014-01-09
Last modified:2014-05-16
Release date:2014-05-21
Identifier:(2S)-2-[({(1S)-1-carboxy-2-[(2S)-oxiran-2-yl]ethyl}carbamoyl)amino]-6-[(4-iodobenzoyl)amino]hexanoic acid (non-preferred name)
2R7
2R7
Name:N~2~-[(1-carboxycyclopropyl)carbamoyl]-N~6~-(4-iodobenzoyl)-L-lysine
Formula:C18 H22 I N3 O6
SMILES:O=C(NC(C(=O)O)CCCCNC(=O)c1ccc(I)cc1)NC2(C(=O)O)CC2
InChi:InChI=1S/C18H22IN3O6/c19-12-6-4-11(5-7-12)14(23)20-10-2-1-3-13(15(24)25)21-17(28)22-18(8-9-18)16(26)27/h4-7,13H,1-3,8-10H2,(H,20,23)(H,24,25)(H,26,27)(H2,21,22,28)/t13-/m0/s1
Definition date:2014-01-10
Last modified:2014-05-16
Release date:2014-05-21
Identifier:N~2~-[(1-carboxycyclopropyl)carbamoyl]-N~6~-(4-iodobenzoyl)-L-lysine
2RS
2RS
Name:4-({4-[3-(morpholin-4-yl)propoxy]-6-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile
Formula:C26 H31 N7 O2
SMILES:N#Cc1ccc(cc1)Nc2nc(nc(n2)Nc3c(cc(cc3C)C)C)OCCCN4CCOCC4
InChi:InChI=1S/C26H31N7O2/c1-18-15-19(2)23(20(3)16-18)29-25-30-24(28-22-7-5-21(17-27)6-8-22)31-26(32-25)35-12-4-9-33-10-13-34-14-11-33/h5-8,15-16H,4,9-14H2,1-3H3,(H2,28,29,30,31,32)
Definition date:2014-01-14
Last modified:2014-05-16
Release date:2014-05-21
Identifier:4-({4-[3-(morpholin-4-yl)propoxy]-6-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile
2SH
2SH
Name:N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(tetrahydro-2H-pyran-4-ylamino)-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxamide
Formula:C21 H25 Cl F N5 O3
SMILES:Fc1ccc(cc1Cl)C(NC(=O)N3Cc2nc(ncc2CC3)NC4CCOCC4)CO
InChi:InChI=1S/C21H25ClFN5O3/c22-16-9-13(1-2-17(16)23)19(12-29)27-21(30)28-6-3-14-10-24-20(26-18(14)11-28)25-15-4-7-31-8-5-15/h1-2,9-10,15,19,29H,3-8,11-12H2,(H,27,30)(H,24,25,26)/t19-/m1/s1
Definition date:2014-01-16
Last modified:2014-05-16
Release date:2014-05-21
Identifier:N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(tetrahydro-2H-pyran-4-ylamino)-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxamide
2YP
2YP
Name:(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid
Formula:C19 H30 N2 O12
SMILES:O=C(O)C(OC3C(OC1OC(CO)C(O)C(O)C1NC(=O)C)C2OC(OC2)C3NC(=O)C)C
InChi:InChI=1S/C19H30N2O12/c1-6(17(27)28)30-16-12(21-8(3)24)18-29-5-10(32-18)15(16)33-19-11(20-7(2)23)14(26)13(25)9(4-22)31-19/h6,9-16,18-19,22,25-26H,4-5H2,1-3H3,(H,20,23)(H,21,24)(H,27,28)/t6-,9-,10-,11-,12-,13-,14-,15-,16-,18-,19+/m1/s1
Definition date:2014-04-24
Last modified:2014-05-16
Release date:2014-05-21
Identifier:(2R)-2-{[(1R,2S,3R,4R,5R)-4-(acetylamino)-2-{[(2S,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6,8-dioxabicyclo[3.2.1]oct-3-yl]oxy}propanoic acid (non-preferred name)
2YR
2YR
Name:2'-deoxy-N-(2-sulfanylethyl)cytidine 5'-(dihydrogen phosphate)
Formula:C11 H18 N3 O7 P S
SMILES:O=P(O)(O)OCC2OC(N1C(=O)N=C(NCCS)C=C1)CC2O
InChi:InChI=1S/C11H18N3O7PS/c15-7-5-10(21-8(7)6-20-22(17,18)19)14-3-1-9(12-2-4-23)13-11(14)16/h1,3,7-8,10,15,23H,2,4-6H2,(H,12,13,16)(H2,17,18,19)/t7-,8+,10+/m0/s1
Definition date:2014-04-28
Last modified:2014-05-16
Release date:2014-05-21
Identifier:2'-deoxy-N-(2-sulfanylethyl)cytidine 5'-(dihydrogen phosphate)
30J
30J
Name:6-[(2R)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carbonitrile
Formula:C26 H23 Cl N6
SMILES:Clc1cc4c(cc1)c(nnc4N3CC(N(c2ncc(C#N)cc2)CC3)C)Cc5ccccc5
InChi:InChI=1S/C26H23ClN6/c1-18-17-32(11-12-33(18)25-10-7-20(15-28)16-29-25)26-23-14-21(27)8-9-22(23)24(30-31-26)13-19-5-3-2-4-6-19/h2-10,14,16,18H,11-13,17H2,1H3/t18-/m1/s1
Definition date:2014-05-12
Last modified:2014-05-16
Release date:2014-05-21
Identifier:6-[(2R)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carbonitrile
1RF
1RF
Name:vanadium(5+) hydroxide 2-(2-hydroxyethoxy)ethanolate (1:4:1)
Formula:C4 H13 O7 V
SMILES:O[V](OCCOCCO)(O)(O)O
InChi:InChI=1S/C4H9O3.4H2O.V/c5-1-3-7-4-2-6
Definition date:2013-05-07
Last modified:2014-05-16
Release date:2014-05-21
Identifier:vanadium(5+) hydroxide 2-(2-hydroxyethoxy)ethanolate (1:4:1)
1RQ
1RQ
Name:cyclopropyl[(3R)-3-({4-[6-hydroxy-2-(naphthalen-2-yl)-1H-benzimidazol-1-yl]pyrimidin-2-yl}amino)piperidin-1-yl]methanone
Formula:C30 H28 N6 O2
SMILES:O=C(N6CCCC(Nc5nc(n3c4cc(O)ccc4nc3c2cc1ccccc1cc2)ccn5)C6)C7CC7
InChi:InChI=1S/C30H28N6O2/c37-24-11-12-25-26(17-24)36(28(33-25)22-10-7-19-4-1-2-5-21(19)16-22)27-13-14-31-30(34-27)32-23-6-3-15-35(18-23)29(38)20-8-9-20/h1-2,4-5,7,10-14,16-17,20,23,37H,3,6,8-9,15,18H2,(H,31,32,34)/t23-/m1/s1
Definition date:2013-05-09
Last modified:2014-05-16
Release date:2014-05-21
Identifier:cyclopropyl[(3R)-3-({4-[6-hydroxy-2-(naphthalen-2-yl)-1H-benzimidazol-1-yl]pyrimidin-2-yl}amino)piperidin-1-yl]methanone
1T4
1T4
Name:N-(pyren-1-yl)acetamide
Formula:C18 H13 N O
SMILES:O=C(Nc4ccc2ccc1cccc3c1c2c4cc3)C
InChi:InChI=1S/C18H13NO/c1-11(20)19-16-10-8-14-6-5-12-3-2-4-13-7-9-15(16)18(14)17(12)13/h2-10H,1H3,(H,19,20)
Definition date:2013-05-25
Last modified:2014-05-16
Release date:2014-05-21
Identifier:N-(pyren-1-yl)acetamide
1U1
1U1
Name:5-chloro-3-sulfamoylthiophene-2-carboxylic acid
Formula:C5 H4 Cl N O4 S2
SMILES:O=S(=O)(c1c(sc(Cl)c1)C(=O)O)N
InChi:InChI=1S/C5H4ClNO4S2/c6-3-1-2(13(7,10)11)4(12-3)5(8)9/h1H,(H,8,9)(H2,7,10,11)
Definition date:2013-06-05
Last modified:2014-05-16
Release date:2014-05-21
Identifier:5-chloro-3-sulfamoylthiophene-2-carboxylic acid
1U3
1U3
Name:N-{[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}glycine
Formula:C13 H11 Cl N2 O4
SMILES:O=C(O)CNC(=O)c2c(onc2c1c(Cl)cccc1)C
InChi:InChI=1S/C13H11ClN2O4/c1-7-11(13(19)15-6-10(17)18)12(16-20-7)8-4-2-3-5-9(8)14/h2-5H,6H2,1H3,(H,15,19)(H,17,18)
Definition date:2013-06-05
Last modified:2014-05-16
Release date:2014-05-21
Identifier:N-{[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}glycine
1U5
1U5
Name:(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
Formula:C10 H14 O4
SMILES:O=C(O)C12OC(=O)C(CC1)(C2(C)C)C
InChi:InChI=1S/C10H14O4/c1-8(2)9(3)4-5-10(8,6(11)12)14-7(9)13/h4-5H2,1-3H3,(H,11,12)/t9-,10+/m1/s1
Definition date:2013-06-05
Last modified:2014-05-16
Release date:2014-05-21
Identifier:(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
1U6
1U6
Name:1,3-diethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
Formula:C8 H12 N2 O2 S
SMILES:S=C1N(C(=O)CC(=O)N1CC)CC
InChi:InChI=1S/C8H12N2O2S/c1-3-9-6(11)5-7(12)10(4-2)8(9)13/h3-5H2,1-2H3
Definition date:2013-06-05
Last modified:2014-05-16
Release date:2014-05-21
Identifier:1,3-diethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
1U7
1U7
Name:(4R,4aS,8aS)-4-phenyldecahydroquinolin-4-ol
Formula:C15 H21 N O
SMILES:OC2(c1ccccc1)C3C(NCC2)CCCC3
InChi:InChI=1S/C15H21NO/c17-15(12-6-2-1-3-7-12)10-11-16-14-9-5-4-8-13(14)15/h1-3,6-7,13-14,16-17H,4-5,8-11H2/t13-,14-,15-/m0/s1
Definition date:2013-06-05
Last modified:2014-05-16
Release date:2014-05-21
Identifier:(4R,4aS,8aS)-4-phenyldecahydroquinolin-4-ol
4A1
4A1
Name:2-[(propylsulfonyl)amino]benzoic acid
Formula:C10 H13 N O4 S
SMILES:O=S(=O)(Nc1ccccc1C(=O)O)CCC
InChi:InChI=1S/C10H13NO4S/c1-2-7-16(14,15)11-9-6-4-3-5-8(9)10(12)13/h3-6,11H,2,7H2,1H3,(H,12,13)
Definition date:2013-06-05
Last modified:2014-05-16
Release date:2014-05-21
Identifier:2-[(propylsulfonyl)amino]benzoic acid
NJD
NJD
Name:N-(1H-indazol-5-yl)-N'-[2-(1H-indol-3-yl)ethyl]-6-methoxy-1,3,5-triazine-2,4-diamine
Formula:C21 H20 N8 O
SMILES:n2cc1cc(ccc1n2)Nc3nc(nc(OC)n3)NCCc5c4ccccc4nc5
InChi:InChI=1S/C21H20N8O/c1-30-21-27-19(22-9-8-13-11-23-18-5-3-2-4-16(13)18)26-20(28-21)25-15-6-7-17-14(10-15)12-24-29-17/h2-7,10-12,23H,8-9H2,1H3,(H,24,29)(H2,22,25,26,27,28)
Definition date:2013-11-18
Last modified:2014-05-16
Release date:2014-05-21
Identifier:N-(1H-indazol-5-yl)-N'-[2-(1H-indol-3-yl)ethyl]-6-methoxy-1,3,5-triazine-2,4-diamine
NZ2
NZ2
Name:N-(methylsulfonyl)-N-phenyl-L-alanine
Formula:C10 H13 N O4 S
SMILES:O=S(=O)(N(c1ccccc1)C(C(=O)O)C)C
InChi:InChI=1S/C10H13NO4S/c1-8(10(12)13)11(16(2,14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,12,13)/t8-/m0/s1
Definition date:2013-06-05
Last modified:2014-05-16
Release date:2014-05-21
Identifier:N-(methylsulfonyl)-N-phenyl-L-alanine
NZ3
NZ3
Name:N-(methylsulfonyl)-N-phenyl-D-alanine
Formula:C10 H13 N O4 S
SMILES:O=S(=O)(N(c1ccccc1)C(C(=O)O)C)C
InChi:InChI=1S/C10H13NO4S/c1-8(10(12)13)11(16(2,14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,12,13)/t8-/m1/s1
Definition date:2013-06-05
Last modified:2014-05-16
Release date:2014-05-21
Identifier:N-(methylsulfonyl)-N-phenyl-D-alanine
NZ9
NZ9
Name:3-(cyclopropylsulfamoyl)thiophene-2-carboxylic acid
Formula:C8 H9 N O4 S2
SMILES:O=S(=O)(c1c(scc1)C(=O)O)NC2CC2
InChi:InChI=1S/C8H9NO4S2/c10-8(11)7-6(3-4-14-7)15(12,13)9-5-1-2-5/h3-5,9H,1-2H2,(H,10,11)
Definition date:2013-06-05
Last modified:2014-05-16
Release date:2014-05-21
Identifier:3-(cyclopropylsulfamoyl)thiophene-2-carboxylic acid

224931

數據於2024-09-11公開中

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