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3RI
3RI
Name:(3S,4R,5R,6S)-1-(2-hydroxyethyl)azepane-3,4,5,6-tetrol
Formula:C8 H17 N O5
SMILES:OC1CN(CCO)CC(O)C(O)C1O
InChi:InChI=1S/C8H17NO5/c10-2-1-9-3-5(11)7(13)8(14)6(12)4-9/h5-8,10-14H,1-4H2/t5-,6-,7+,8+/m0/s1
Definition date:2011-04-18
Last modified:2012-03-09
Identifier:(3S,4R,5R,6S)-1-(2-hydroxyethyl)azepane-3,4,5,6-tetrol
3RK
3RK
Name:(3S,4R,5R,6S)-azepane-3,4,5,6-tetrol
Formula:C6 H13 N O4
SMILES:OC1C(O)C(O)CNCC1O
InChi:InChI=1S/C6H13NO4/c8-3-1-7-2-4(9)6(11)5(3)10/h3-11H,1-2H2/t3-,4-,5+,6+/m0/s1
Definition date:2011-04-18
Last modified:2012-03-09
Identifier:(3S,4R,5R,6S)-azepane-3,4,5,6-tetrol
I76
I76
Name:3-{6-[(3-chlorobenzyl)oxy]naphthalen-2-yl}-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:C25 H22 Cl N5 O
SMILES:Clc1cccc(c1)COc5ccc4cc(c3nn(c2ncnc(c23)N)C(C)C)ccc4c5
InChi:InChI=1S/C25H22ClN5O/c1-15(2)31-25-22(24(27)28-14-29-25)23(30-31)19-7-6-18-12-21(9-8-17(18)11-19)32-13-16-4-3-5-20(26)10-16/h3-12,14-15H,13H2,1-2H3,(H2,27,28,29)
Definition date:2011-12-23
Last modified:2012-03-09
Identifier:3-{6-[(3-chlorobenzyl)oxy]naphthalen-2-yl}-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
5CI
5CI
Name:8-bromo-5'-{[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]amino}-5'-deoxyadenosine
Formula:C16 H19 Br N6 O9
SMILES:O=C(O)CC(O)(C(=O)NCC3OC(n2c(Br)nc1c(ncnc12)N)C(O)C3O)CC(=O)O
InChi:InChI=1S/C16H19BrN6O9/c17-15-22-8-11(18)20-4-21-12(8)23(15)13-10(29)9(28)5(32-13)3-19-14(30)16(31,1-6(24)25)2-7(26)27/h4-5,9-10,13,28-29,31H,1-3H2,(H,19,30)(H,24,25)(H,26,27)(H2,18,20,21)/t5-,9-,10-,13-/m1/s1
Definition date:2012-01-06
Last modified:2012-03-09
Identifier:8-bromo-5'-{[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]amino}-5'-deoxyadenosine
MD3
MD3
Name:N-(carboxycarbonyl)-S-(naphthalen-2-ylmethyl)-L-cysteine
Formula:C16 H15 N O5 S
SMILES:O=C(O)C(=O)NC(C(=O)O)CSCc2ccc1c(cccc1)c2
InChi:InChI=1S/C16H15NO5S/c18-14(16(21)22)17-13(15(19)20)9-23-8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13H,8-9H2,(H,17,18)(H,19,20)(H,21,22)/t13-/m0/s1
Definition date:2011-08-11
Last modified:2012-03-02
Identifier:N-(carboxycarbonyl)-S-(naphthalen-2-ylmethyl)-L-cysteine
MD5
MD5
Name:N-(carboxycarbonyl)-S-(3-nitrobenzyl)-L-cysteine
Formula:C12 H12 N2 O7 S
SMILES:O=[N+]([O-])c1cc(ccc1)CSCC(C(=O)O)NC(=O)C(=O)O
InChi:InChI=1S/C12H12N2O7S/c15-10(12(18)19)13-9(11(16)17)6-22-5-7-2-1-3-8(4-7)14(20)21/h1-4,9H,5-6H2,(H,13,15)(H,16,17)(H,18,19)/t9-/m0/s1
Definition date:2011-08-11
Last modified:2012-03-02
Identifier:N-(carboxycarbonyl)-S-(3-nitrobenzyl)-L-cysteine
EPZ
EPZ
Name:(2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoic acid
Formula:C20 H31 N3 O19 P2
SMILES:O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(O)C(OC(C(=O)O)C)C3NC(=O)C)CO)O)O
InChi:InChI=1S/C20H31N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,7,9-10,12-17,19,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t7-,9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1
Definition date:2011-07-12
Last modified:2012-03-02
Identifier:(2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoic acid (non-preferred name)
02P
02P
Name:D-phenylalanyl-N-[(4-chloro-1-methylpyridinium-2-yl)methyl]-L-prolinamide
Formula:C21 H26 Cl N4 O2
SMILES:O=C(NCc1[n+](ccc(Cl)c1)C)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChi:InChI=1S/C21H25ClN4O2/c1-25-11-9-16(22)13-17(25)14-24-20(27)19-8-5-10-26(19)21(28)18(23)12-15-6-3-2-4-7-15/h2-4,6-7,9,11,13,18-19H,5,8,10,12,14,23H2,1H3/p+1/t18-,19+/m1/s1
Definition date:2011-03-18
Last modified:2012-03-02
Identifier:D-phenylalanyl-N-[(4-chloro-1-methylpyridinium-2-yl)methyl]-L-prolinamide
10P
10P
Name:D-phenylalanyl-N-[(1-methylpyridinium-3-yl)methyl]-L-prolinamide
Formula:C21 H27 N4 O2
SMILES:O=C(NCc1ccc[n+](c1)C)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChi:InChI=1S/C21H26N4O2/c1-24-11-5-9-17(15-24)14-23-20(26)19-10-6-12-25(19)21(27)18(22)13-16-7-3-2-4-8-16/h2-5,7-9,11,15,18-19H,6,10,12-14,22H2,1H3/p+1/t18-,19+/m1/s1
Definition date:2011-03-16
Last modified:2012-02-24
Identifier:D-phenylalanyl-N-[(1-methylpyridinium-3-yl)methyl]-L-prolinamide
049
049
Name:2-(acetylamino)-4,5-anhydro-1,2-dideoxy-4-methyl-1-phenyl-D-xylitol
Formula:C14 H19 N O3
SMILES:O=C(NC(C(O)C1(OC1)C)Cc2ccccc2)C
InChi:InChI=1S/C14H19NO3/c1-10(16)15-12(13(17)14(2)9-18-14)8-11-6-4-3-5-7-11/h3-7,12-13,17H,8-9H2,1-2H3,(H,15,16)/t12-,13+,14+/m0/s1
Definition date:2011-11-18
Last modified:2012-02-24
Identifier:2-(acetylamino)-4,5-anhydro-1,2-dideoxy-4-methyl-1-phenyl-D-xylitol
04C
04C
Name:1,2,4-trideoxy-4-methyl-2-{[N-(morpholin-4-ylacetyl)-L-alanyl-O-methyl-L-tyrosyl]amino}-1-phenyl-D-xylitol
Formula:C31 H44 N4 O7
SMILES:O=C(NC(C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)C(C)CO)Cc2ccc(OC)cc2)C)CN3CCOCC3
InChi:InChI=1S/C31H44N4O7/c1-21(20-36)29(38)26(17-23-7-5-4-6-8-23)33-31(40)27(18-24-9-11-25(41-3)12-10-24)34-30(39)22(2)32-28(37)19-35-13-15-42-16-14-35/h4-12,21-22,26-27,29,36,38H,13-20H2,1-3H3,(H,32,37)(H,33,40)(H,34,39)/t21-,22+,26+,27+,29+/m1/s1
Definition date:2011-12-29
Last modified:2012-02-24
Identifier:1,2,4-trideoxy-4-methyl-2-{[N-(morpholin-4-ylacetyl)-L-alanyl-O-methyl-L-tyrosyl]amino}-1-phenyl-D-xylitol
06P
06P
Name:D-phenylalanyl-N-[(1-methylpyridinium-4-yl)methyl]-L-prolinamide
Formula:C21 H27 N4 O2
SMILES:O=C(NCc1cc[n+](cc1)C)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChi:InChI=1S/C21H26N4O2/c1-24-12-9-17(10-13-24)15-23-20(26)19-8-5-11-25(19)21(27)18(22)14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13,18-19H,5,8,11,14-15,22H2,1H3/p+1/t18-,19+/m1/s1
Definition date:2011-03-18
Last modified:2012-02-24
Identifier:D-phenylalanyl-N-[(1-methylpyridinium-4-yl)methyl]-L-prolinamide
WYQ
WYQ
Name:propan-2-yl {[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonyl}carbamate
Formula:C21 H27 N5 O6 S
SMILES:O=C(OC(C)C)NS(=O)(=O)c3cc(C1=Nc2c(C(=O)N1)n(nc2CCC)C)c(OCC)cc3
InChi:InChI=1S/C21H27N5O6S/c1-6-8-15-17-18(26(5)24-15)20(27)23-19(22-17)14-11-13(9-10-16(14)31-7-2)33(29,30)25-21(28)32-12(3)4/h9-12H,6-8H2,1-5H3,(H,25,28)(H,22,23,27)
Definition date:2012-01-06
Last modified:2012-02-17
Identifier:propan-2-yl {[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonyl}carbamate
4DC
4DC
Name:(2R)-3-cyclopentyl-2-[4-(methylsulfonyl)phenyl]-N-(1,3-thiazol-2-yl)propanamide
Formula:C18 H22 N2 O3 S2
SMILES:O=C(Nc1nccs1)C(c2ccc(cc2)S(=O)(=O)C)CC3CCCC3
InChi:InChI=1S/C18H22N2O3S2/c1-25(22,23)15-8-6-14(7-9-15)16(12-13-4-2-3-5-13)17(21)20-18-19-10-11-24-18/h6-11,13,16H,2-5,12H2,1H3,(H,19,20,21)/t16-/m1/s1
Definition date:2012-01-23
Last modified:2012-02-03
Identifier:(2R)-3-cyclopentyl-2-[4-(methylsulfonyl)phenyl]-N-(1,3-thiazol-2-yl)propanamide
0H4
0H4
Name:(2S)-3-cyclopentyl-N-(5-methylpyridin-2-yl)-2-[2-oxo-4-(trifluoromethyl)pyridin-1(2H)-yl]propanamide
Formula:C20 H22 F3 N3 O2
SMILES:FC(F)(F)C=1C=CN(C(=O)C=1)C(C(=O)Nc2ncc(cc2)C)CC3CCCC3
InChi:InChI=1S/C20H22F3N3O2/c1-13-6-7-17(24-12-13)25-19(28)16(10-14-4-2-3-5-14)26-9-8-15(11-18(26)27)20(21,22)23/h6-9,11-12,14,16H,2-5,10H2,1H3,(H,24,25,28)/t16-/m0/s1
Definition date:2012-01-17
Last modified:2012-02-03
Identifier:(2S)-3-cyclopentyl-N-(5-methylpyridin-2-yl)-2-[2-oxo-4-(trifluoromethyl)pyridin-1(2H)-yl]propanamide
0H6
0H6
Name:6-({(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)-1H-imidazol-1-yl]propanoyl}amino)pyridine-3-carboxylic acid
Formula:C18 H19 F3 N4 O3
SMILES:O=C(O)c1ccc(nc1)NC(=O)C(n2cc(nc2)C(F)(F)F)CC3CCCC3
InChi:InChI=1S/C18H19F3N4O3/c19-18(20,21)14-9-25(10-23-14)13(7-11-3-1-2-4-11)16(26)24-15-6-5-12(8-22-15)17(27)28/h5-6,8-11,13H,1-4,7H2,(H,27,28)(H,22,24,26)/t13-/m0/s1
Definition date:2012-01-17
Last modified:2012-02-03
Identifier:6-({(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)-1H-imidazol-1-yl]propanoyl}amino)pyridine-3-carboxylic acid
21L
21L
Name:methyl 3-{4-[({[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-yl]carbonyl}amino)methyl]naphthalen-2-yl}propanoate
Formula:C32 H29 N O9
SMILES:O=C(OC)CCc2cc1c(cccc1)c(c2)CNC(=O)c4c3OC5=CC(O)=C(C(=O)C5(c3c(O)cc4OC)C)C(=O)C
InChi:InChI=1S/C32H29NO9/c1-16(34)26-21(35)14-24-32(2,30(26)38)28-22(36)13-23(40-3)27(29(28)42-24)31(39)33-15-19-12-17(9-10-25(37)41-4)11-18-7-5-6-8-20(18)19/h5-8,11-14,35-36H,9-10,15H2,1-4H3,(H,33,39)/t32-/m1/s1
Definition date:2012-01-17
Last modified:2012-01-27
Identifier:methyl 3-{4-[({[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-yl]carbonyl}amino)methyl]naphthalen-2-yl}propanoate
0H3
0H3
Name:7-(6-methoxypyridin-3-yl)-4-{[2-(propan-2-yloxy)ethyl]amino}-1-(2-propoxyethyl)pyrido[4,3-d]pyrimidin-2(1H)-one
Formula:C23 H31 N5 O4
SMILES:O=C2N=C(c1cnc(cc1N2CCOCCC)c3ccc(OC)nc3)NCCOC(C)C
InChi:InChI=1S/C23H31N5O4/c1-5-10-31-12-9-28-20-13-19(17-6-7-21(30-4)26-14-17)25-15-18(20)22(27-23(28)29)24-8-11-32-16(2)3/h6-7,13-16H,5,8-12H2,1-4H3,(H,24,27,29)
Definition date:2012-01-17
Last modified:2012-01-20
Identifier:7-(6-methoxypyridin-3-yl)-4-{[2-(propan-2-yloxy)ethyl]amino}-1-(2-propoxyethyl)pyrido[4,3-d]pyrimidin-2(1H)-one
Z01
Z01
Name:3-[(2,2-dimethylpropanoyl)amino]-L-alanine
Formula:C8 H16 N2 O3
SMILES:O=C(NCC(N)C(=O)O)C(C)(C)C
InChi:InChI=1S/C8H16N2O3/c1-8(2,3)7(13)10-4-5(9)6(11)12/h5H,4,9H2,1-3H3,(H,10,13)(H,11,12)/t5-/m0/s1
Definition date:2010-11-17
Last modified:2012-01-13
Identifier:3-[(2,2-dimethylpropanoyl)amino]-L-alanine
UF0
UF0
Name:O-[(R)-hydroxy{[(3R)-3-hydroxy-4-{[3-({2-[(hydroxyacetyl)amino]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl]oxy}phosphoryl]-L-serine
Formula:C16 H31 N4 O11 P
SMILES:CC(C)(CO[P](O)(=O)OC[CH](N)C(O)=O)[CH](O)C(=O)NCCC(=O)NCCNC(=O)CO
InChi:InChI=1S/C16H31N4O11P/c1-16(2,9-31-32(28,29)30-8-10(17)15(26)27)13(24)14(25)20-4-3-11(22)18-5-6-19-12(23)7-21/h10,13,21,24H,3-9,17H2,1-2H3,(H,18,22)(H,19,23)(H,20,25)(H,26,27)(H,28,29)/t10-,13-/m0/s1
Definition date:2009-11-20
Last modified:2012-01-13
Identifier:(2S)-2-azanyl-3-[hydroxy-[(3R)-3-hydroxy-4-[[3-[2-(2-hydroxyethanoylamino)ethylamino]-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butoxy]phosphoryl]oxy-propanoic acid
T00
T00
Name:N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-phenylalanine
Formula:C19 H24 N2 O3
SMILES:O=C(O)C(NCC(O)C(N)Cc1ccccc1)Cc2ccccc2
InChi:InChI=1S/C19H24N2O3/c20-16(11-14-7-3-1-4-8-14)18(22)13-21-17(19(23)24)12-15-9-5-2-6-10-15/h1-10,16-18,21-22H,11-13,20H2,(H,23,24)/t16-,17-,18+/m0/s1
Definition date:2010-11-17
Last modified:2012-01-13
Identifier:N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-phenylalanine
CC8
CC8
Name:(2S)-2-METHYL-3-SULFANYLPROPANOIC ACID
Formula:C4 H8 O2 S
SMILES:O=C(O)C(C)CS
InChi:InChI=1S/C4H8O2S/c1-3(2-7)4(5)6/h3,7H,2H2,1H3,(H,5,6)/t3-/m1/s1
Definition date:2010-09-22
Last modified:2012-01-13
Identifier:(2S)-2-methyl-3-sulfanylpropanoic acid
1JQ
1JQ
Name:(2R)-2-methyl-3-(3-phenyl-1,2-oxazol-5-yl)propanoic acid
Formula:C13 H13 N O3
SMILES:C[CH](Cc1onc(c1)c2ccccc2)C(O)=O
InChi:InChI=1S/C13H13NO3/c1-9(13(15)16)7-11-8-12(14-17-11)10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,15,16)/t9-/m1/s1
Definition date:2010-11-18
Last modified:2012-01-13
Identifier:(2R)-2-methyl-3-(3-phenyl-1,2-oxazol-5-yl)propanoic acid
KNB
KNB
Name:3-(methylsulfonyl)-L-alanine
Formula:C4 H9 N O4 S
SMILES:O=S(=O)(CC(C(=O)O)N)C
InChi:InChI=1S/C4H9NO4S/c1-10(8,9)2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
Definition date:2010-11-12
Last modified:2012-01-13
Identifier:3-(methylsulfonyl)-L-alanine
35Y
35Y
Name:3-[(1H-tetrazol-5-ylcarbonyl)amino]-L-alanine
Formula:C5 H8 N6 O3
SMILES:O=C(NCC(C(=O)O)N)c1nnnn1
InChi:InChI=1S/C5H8N6O3/c6-2(5(13)14)1-7-4(12)3-8-10-11-9-3/h2H,1,6H2,(H,7,12)(H,13,14)(H,8,9,10,11)/t2-/m0/s1
Definition date:2010-04-13
Last modified:2012-01-13
Identifier:3-[(1H-tetrazol-5-ylcarbonyl)amino]-L-alanine

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