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038
038
Name:3-[[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-1,2,3,4-tetrazol-5-ylcarbonylamino)propanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]methyl]-2-hydroxy-4-phenyl-butanoyl]amino]benzoic acid
Formula:C34 H46 N10 O8
SMILES:CC(C)C[CH](NC(=O)[CH](NC(=O)[CH](N)CNC(=O)c1[nH]nnn1)C(C)C)C(=O)NC[C](O)(CCc2ccccc2)C(=O)Nc3cccc(c3)C(O)=O
InChi:InChI=1S/C34H46N10O8/c1-19(2)15-25(39-30(47)26(20(3)4)40-28(45)24(35)17-36-31(48)27-41-43-44-42-27)29(46)37-18-34(52,14-13-21-9-6-5-7-10-21)33(51)38-23-12-8-11-22(16-23)32(49)50/h5-12,16,19-20,24-26,52H,13-15,17-18,35H2,1-4H3,(H,36,48)(H,37,46)(H,38,51)(H,39,47)(H,40,45)(H,49,50)(H,41,42,43,44)/t24-,25-,26-,34+/m0/s1
Definition date:2010-05-14
Last modified:2012-01-05
Identifier:3-[[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-1,2,3,4-tetrazol-5-ylcarbonylamino)propanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]methyl]-2-hydroxy-4-phenyl-butanoyl]amino]benzoic acid
HII
HII
Name:2-METHYL-3-(2-AMINOTHIAZOLO)PROPANAL
Formula:C7 H10 N2 O S
SMILES:O=CC(C)Cc1nc(sc1)N
InChi:InChI=1S/C7H10N2OS/c1-5(3-10)2-6-4-11-7(8)9-6/h3-5H,2H2,1H3,(H2,8,9)/t5-/m0/s1
Definition date:1999-07-08
Last modified:2011-12-12
Identifier:(2S)-3-(2-amino-1,3-thiazol-4-yl)-2-methylpropanal
B2L
B2L
Name:4-(1H,3H-benzo[de]isochromen-6-yl)-6-methylpyrimidin-2-amine
Formula:C17 H15 N3 O
SMILES:n1c(cc(nc1N)c2ccc4c3c2cccc3COC4)C
InChi:InChI=1S/C17H15N3O/c1-10-7-15(20-17(18)19-10)13-6-5-12-9-21-8-11-3-2-4-14(13)16(11)12/h2-7H,8-9H2,1H3,(H2,18,19,20)
Definition date:2011-08-02
Last modified:2011-09-09
Identifier:4-(1H,3H-benzo[de]isochromen-6-yl)-6-methylpyrimidin-2-amine
RMO
RMO
Name:[arsenothionito(2-)-kappa~2~O,S](oxo)molybdenum
Formula:As H Mo O3 S
SMILES:O=[Mo]1O[As](O)S1
InChi:InChI=1S/AsHO2S.Mo.O/c2-1(3)4
Definition date:2011-04-22
Last modified:2011-07-22
Identifier:[arsenothionito(2-)-kappa~2~O,S](oxo)molybdenum
0FG
0FG
Name:D-leucyl-N-(4-fluorobenzyl)-L-phenylalaninamide
Formula:C22 H28 F N3 O2
SMILES:Fc1ccc(cc1)CNC(=O)C(NC(=O)C(N)CC(C)C)Cc2ccccc2
InChi:InChI=1S/C22H28FN3O2/c1-15(2)12-19(24)21(27)26-20(13-16-6-4-3-5-7-16)22(28)25-14-17-8-10-18(23)11-9-17/h3-11,15,19-20H,12-14,24H2,1-2H3,(H,25,28)(H,26,27)/t19-,20+/m1/s1
Definition date:2008-09-14
Last modified:2011-07-13
Identifier:D-leucyl-N-(4-fluorobenzyl)-L-phenylalaninamide
0GJ
0GJ
Name:L-alpha-glutamyl-N-{(1S)-4-{[amino(iminio)methyl]amino}-1-[(1S)-2-chloro-1-hydroxyethyl]butyl}glycinamide
Formula:C14 H28 Cl N6 O5
SMILES:O=C(NC(CCCNC(=[NH2+])N)C(O)CCl)CNC(=O)C(N)CCC(=O)O
InChi:InChI=1S/C14H27ClN6O5/c15-6-10(22)9(2-1-5-19-14(17)18)21-11(23)7-20-13(26)8(16)3-4-12(24)25/h8-10,22H,1-7,16H2,(H,20,26)(H,21,23)(H,24,25)(H4,17,18,19)/p+1/t8-,9-,10+/m0/s1
Definition date:2008-10-08
Last modified:2011-07-13
Identifier:L-alpha-glutamyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]glycinamide
0GQ
0GQ
Name:4-amino-N-{(1R,8R,9R,13R)-16-(4-amino-2-methylpyrimidin-5-yl)-1-benzyl-8-(cyclohexylmethyl)-9-hydroxy-13-[(1S)-1-methylpropyl]-2,6,11,14-tetraoxo-3,7,12,15-tetraazahexadec-1-yl}piperidine-1-carboxamide
Formula:C41 H64 N10 O6
SMILES:O=C(NC(C(=O)NCCC(=O)NC(CC1CCCCC1)C(O)CC(=O)NC(C(=O)NCc2cnc(nc2N)C)C(C)CC)Cc3ccccc3)N4CCC(N)CC4
InChi:InChI=1S/C41H64N10O6/c1-4-26(2)37(40(56)46-25-30-24-45-27(3)47-38(30)43)50-36(54)23-34(52)32(21-28-11-7-5-8-12-28)48-35(53)15-18-44-39(55)33(22-29-13-9-6-10-14-29)49-41(57)51-19-16-31(42)17-20-51/h6,9-10,13-14,24,26,28,31-34,37,52H,4-5,7-8,11-12,15-23,25,42H2,1-3H3,(H,44,55)(H,46,56)(H,48,53)(H,49,57)(H,50,54)(H2,43,45,47)/t26-,32-,33-,34-,37-/m0/s1
Definition date:2009-03-09
Last modified:2011-07-13
Identifier:4-amino-N-[(4S,8S,9S,16S)-1-(4-amino-2-methylpyrimidin-5-yl)-4-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-8-hydroxy-3,6,11,15-tetraoxo-17-phenyl-2,5,10,14-tetraazaheptadecan-16-yl]piperidine-1-carboxamide (non-preferred name)
0GR
0GR
Name:N-(furan-2-ylcarbonyl)-L-leucyl-L-tryptophan
Formula:C22 H25 N3 O5
SMILES:O=C(NC(C(=O)NC(C(=O)O)Cc2c1ccccc1nc2)CC(C)C)c3occc3
InChi:InChI=1S/C22H25N3O5/c1-13(2)10-17(24-21(27)19-8-5-9-30-19)20(26)25-18(22(28)29)11-14-12-23-16-7-4-3-6-15(14)16/h3-9,12-13,17-18,23H,10-11H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/t17-,18-/m0/s1
Definition date:2008-09-14
Last modified:2011-07-13
Identifier:N-(furan-2-ylcarbonyl)-L-leucyl-L-tryptophan
0H8
0H8
Name:N-(3-carboxypropanoyl)-L-valyl-N-[(1R)-5-amino-1-phosphonopentyl]-L-prolinamide
Formula:C19 H35 N4 O8 P
SMILES:O=C(NC(CCCCN)P(=O)(O)O)C1N(C(=O)C(NC(=O)CCC(=O)O)C(C)C)CCC1
InChi:InChI=1S/C19H35N4O8P/c1-12(2)17(21-14(24)8-9-16(25)26)19(28)23-11-5-6-13(23)18(27)22-15(32(29,30)31)7-3-4-10-20/h12-13,15,17H,3-11,20H2,1-2H3,(H,21,24)(H,22,27)(H,25,26)(H2,29,30,31)/t13-,15+,17-/m0/s1
Definition date:2009-01-16
Last modified:2011-07-13
Identifier:N-(3-carboxypropanoyl)-L-valyl-N-[(1R)-5-amino-1-phosphonopentyl]-L-prolinamide
0HH
0HH
Name:L-gamma-glutamyl-S-nonyl-L-cysteinylglycine
Formula:C19 H35 N3 O6 S
SMILES:O=C(NC(C(=O)NCC(=O)O)CSCCCCCCCCC)CCC(C(=O)O)N
InChi:InChI=1S/C19H35N3O6S/c1-2-3-4-5-6-7-8-11-29-13-15(18(26)21-12-17(24)25)22-16(23)10-9-14(20)19(27)28/h14-15H,2-13,20H2,1H3,(H,21,26)(H,22,23)(H,24,25)(H,27,28)/t14-,15-/m0/s1
Definition date:2009-02-04
Last modified:2011-07-13
Identifier:L-gamma-glutamyl-S-nonyl-L-cysteinylglycine
0HT
0HT
Name:methyl N-[(2S,3S)-3-amino-2-hydroxy-5-methylhexyl]-L-valyl-L-isoleucyl-L-phenylalaninate
Formula:C28 H48 N4 O5
SMILES:O=C(OC)C(NC(=O)C(NC(=O)C(NCC(O)C(N)CC(C)C)C(C)C)C(C)CC)Cc1ccccc1
InChi:InChI=1S/C28H48N4O5/c1-8-19(6)25(27(35)31-22(28(36)37-7)15-20-12-10-9-11-13-20)32-26(34)24(18(4)5)30-16-23(33)21(29)14-17(2)3/h9-13,17-19,21-25,30,33H,8,14-16,29H2,1-7H3,(H,31,35)(H,32,34)/t19-,21-,22-,23-,24-,25-/m0/s1
Definition date:2008-09-14
Last modified:2011-07-13
Identifier:methyl N-[(2S,3S)-3-amino-2-hydroxy-5-methylhexyl]-L-valyl-L-isoleucyl-L-phenylalaninate
LEE
LEE
Name:L-gamma-glutamyl-S-hexyl-L-cysteinylglycine
Formula:C16 H29 N3 O6 S
SMILES:O=C(NC(C(=O)NCC(=O)O)CSCCCCCC)CCC(C(=O)O)N
InChi:InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12-/m0/s1
Definition date:2009-02-05
Last modified:2011-07-13
Identifier:L-gamma-glutamyl-S-hexyl-L-cysteinylglycine
0PO
0PO
Name:N-[(1R)-1-{[(1S,2S)-1-benzyl-3-{(2R,4S)-2-(tert-butylcarbamoyl)-4-[(pyridin-3-ylmethyl)sulfanyl]piperidin-1-yl}-2-hydroxypropyl]carbamoyl}-2-methylpropyl]quinoline-2-carboxamide
Formula:C41 H52 N6 O4 S
SMILES:O=C(c1nc2c(cc1)cccc2)NC(C(=O)NC(C(O)CN4C(C(=O)NC(C)(C)C)CC(SCc3cccnc3)CC4)Cc5ccccc5)C(C)C
InChi:InChI=1S/C41H52N6O4S/c1-27(2)37(45-38(49)33-18-17-30-15-9-10-16-32(30)43-33)40(51)44-34(22-28-12-7-6-8-13-28)36(48)25-47-21-19-31(52-26-29-14-11-20-42-24-29)23-35(47)39(50)46-41(3,4)5/h6-18,20,24,27,31,34-37,48H,19,21-23,25-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/t31-,34+,35+,36-,37+/m1/s1
Definition date:2008-11-07
Last modified:2011-07-13
Identifier:N-[(2S)-1-{[(2S,3R)-4-{(2S,4R)-2-(tert-butylcarbamoyl)-4-[(pyridin-3-ylmethyl)sulfanyl]piperidin-1-yl}-3-hydroxy-1-phenylbutan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
0PP
0PP
Name:(2S)-2-tert-butyl-N~4~-(1-ethylpropyl)-N~1~-[(2R,3S)-2-hydroxy-4-phenyl-3-{[N-(quinolin-2-ylcarbonyl)-L-threonyl]amino}butyl]butanediamide
Formula:C37 H51 N5 O6
SMILES:O=C(NC(CC)CC)CC(C(=O)NCC(O)C(NC(=O)C(NC(=O)c1nc2ccccc2cc1)C(O)C)Cc3ccccc3)C(C)(C)C
InChi:InChI=1S/C37H51N5O6/c1-7-26(8-2)39-32(45)21-27(37(4,5)6)34(46)38-22-31(44)30(20-24-14-10-9-11-15-24)41-36(48)33(23(3)43)42-35(47)29-19-18-25-16-12-13-17-28(25)40-29/h9-19,23,26-27,30-31,33,43-44H,7-8,20-22H2,1-6H3,(H,38,46)(H,39,45)(H,41,48)(H,42,47)/t23-,27+,30+,31-,33+/m1/s1
Definition date:2008-11-07
Last modified:2011-07-13
Identifier:(2R)-2-tert-butyl-N~1~-[(2R,3S)-2-hydroxy-4-phenyl-3-{[N-(quinolin-2-ylcarbonyl)-L-threonyl]amino}butyl]-N~4~-(pentan-3-yl)butanediamide
0QG
0QG
Name:3-methyl-L-valyl-L-prolyl-L-isoleucine
Formula:C17 H31 N3 O4
SMILES:O=C(NC(C(=O)O)C(C)CC)C1N(C(=O)C(N)C(C)(C)C)CCC1
InChi:InChI=1S/C17H31N3O4/c1-6-10(2)12(16(23)24)19-14(21)11-8-7-9-20(11)15(22)13(18)17(3,4)5/h10-13H,6-9,18H2,1-5H3,(H,19,21)(H,23,24)/t10-,11-,12-,13+/m0/s1
Definition date:2008-09-14
Last modified:2011-07-13
Identifier:3-methyl-L-valyl-L-prolyl-L-isoleucine
0QH
0QH
Name:(1R)-1-benzyl-1-methyl-1-(2-{[4-(1-methylethyl)phenyl]amino}-2-oxoethyl)-2-{(2S)-4-methyl-2-[(trifluoroacetyl)amino]pentanoyl}diazanium
Formula:C27 H36 F3 N4 O3
SMILES:O=C(Nc1ccc(cc1)C(C)C)C[N+](NC(=O)C(NC(=O)C(F)(F)F)CC(C)C)(Cc2ccccc2)C
InChi:InChI=1S/C27H35F3N4O3/c1-18(2)15-23(32-26(37)27(28,29)30)25(36)33-34(5,16-20-9-7-6-8-10-20)17-24(35)31-22-13-11-21(12-14-22)19(3)4/h6-14,18-19,23H,15-17H2,1-5H3,(H2-,31,32,33,35,36,37)/p+1/t23-,34+/m0/s1
Definition date:2008-11-07
Last modified:2011-07-13
Identifier:(1R)-1-benzyl-1-methyl-1-(2-{[4-(1-methylethyl)phenyl]amino}-2-oxoethyl)-2-{(2S)-4-methyl-2-[(trifluoroacetyl)amino]pentanoyl}diazanium
0QI
0QI
Name:O-methyl-N-[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]-L-tyrosine
Formula:C17 H25 N O4 S
SMILES:O=C(O)C(NC(=O)C(CC(C)C)CS)Cc1ccc(OC)cc1
InChi:InChI=1S/C17H25NO4S/c1-11(2)8-13(10-23)16(19)18-15(17(20)21)9-12-4-6-14(22-3)7-5-12/h4-7,11,13,15,23H,8-10H2,1-3H3,(H,18,19)(H,20,21)/t13-,15+/m1/s1
Definition date:2008-11-10
Last modified:2011-07-13
Identifier:O-methyl-N-[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]-L-tyrosine
0QN
0QN
Name:N-(trifluoroacetyl)-L-valyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide
Formula:C17 H19 F6 N3 O3
SMILES:O=C(Nc1ccc(cc1)C(F)(F)F)C(NC(=O)C(NC(=O)C(F)(F)F)C(C)C)C
InChi:InChI=1S/C17H19F6N3O3/c1-8(2)12(26-15(29)17(21,22)23)14(28)24-9(3)13(27)25-11-6-4-10(5-7-11)16(18,19)20/h4-9,12H,1-3H3,(H,24,28)(H,25,27)(H,26,29)/t9-,12-/m0/s1
Definition date:2008-09-14
Last modified:2011-07-13
Identifier:N-(trifluoroacetyl)-L-valyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide
1Z1
1Z1
Name:N-(dimethylsulfamoyl)-L-phenylalanyl-N-[(1S,2S)-2-hydroxy-4-{[(2S)-2-methylbutyl]amino}-1-(2-methylpropyl)-4-oxobutyl]-N~6~-(methylcarbamothioyl)-L-lysinamide
Formula:C32 H57 N7 O6 S2
SMILES:O=C(NCC(C)CC)CC(O)C(NC(=O)C(NC(=O)C(NS(=O)(=O)N(C)C)Cc1ccccc1)CCCCNC(=S)NC)CC(C)C
InChi:InChI=1S/C32H57N7O6S2/c1-8-23(4)21-35-29(41)20-28(40)26(18-22(2)3)37-30(42)25(16-12-13-17-34-32(46)33-5)36-31(43)27(38-47(44,45)39(6)7)19-24-14-10-9-11-15-24/h9-11,14-15,22-23,25-28,38,40H,8,12-13,16-21H2,1-7H3,(H,35,41)(H,36,43)(H,37,42)(H2,33,34,46)/t23-,25-,26-,27-,28-/m0/s1
Definition date:2008-08-19
Last modified:2011-07-13
Identifier:N-(dimethylsulfamoyl)-L-phenylalanyl-N-[(3S,4S)-3-hydroxy-6-methyl-1-{[(2S)-2-methylbutyl]amino}-1-oxoheptan-4-yl]-N~6~-(methylcarbamothioyl)-L-lysinamide
1ZB
1ZB
Name:N-[(1S)-1-benzyl-3-diazen-1-iumylidene-2-oxopropyl]glycinamide
Formula:C12 H14 N4 O2
SMILES:[N-]=[N+]=CC(=O)C(NC(=O)CN)Cc1ccccc1
InChi:InChI=1S/C12H14N4O2/c13-7-12(18)16-10(11(17)8-15-14)6-9-4-2-1-3-5-9/h1-5,8,10H,6-7,13H2,(H,16,18)/t10-/m0/s1
Definition date:2009-03-11
Last modified:2011-07-13
Identifier:N-[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]glycinamide
1ZG
1ZG
Name:N-(3-carboxypropanoyl)-L-valyl-N-{(1R)-1-[(S)-hydroxy(oxido)phosphanyl]-2-phenylethyl}-L-prolinamide
Formula:C22 H32 N3 O8 P
SMILES:O=C(NC(Cc1ccccc1)P(=O)(O)O)C2N(C(=O)C(NC(=O)CCC(=O)O)C(C)C)CCC2
InChi:InChI=1S/C22H32N3O8P/c1-14(2)20(23-17(26)10-11-19(27)28)22(30)25-12-6-9-16(25)21(29)24-18(34(31,32)33)13-15-7-4-3-5-8-15/h3-5,7-8,14,16,18,20H,6,9-13H2,1-2H3,(H,23,26)(H,24,29)(H,27,28)(H2,31,32,33)/t16-,18+,20-/m0/s1
Definition date:2008-08-25
Last modified:2011-07-13
Identifier:N-(3-carboxypropanoyl)-L-valyl-N-[(1R)-2-phenyl-1-phosphonoethyl]-L-prolinamide
0Z1
0Z1
Name:6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methylethyl)phenyl]-L-prolinamide
Formula:C22 H32 F3 N4 O3
SMILES:O=C(Nc1ccc(cc1)C(C)C)C2N(C(=O)C(NC(=O)C(F)(F)F)CCCC[NH3+])CCC2
InChi:InChI=1S/C22H31F3N4O3/c1-14(2)15-8-10-16(11-9-15)27-19(30)18-7-5-13-29(18)20(31)17(6-3-4-12-26)28-21(32)22(23,24)25/h8-11,14,17-18H,3-7,12-13,26H2,1-2H3,(H,27,30)(H,28,32)/p+1/t17-,18-/m0/s1
Definition date:2008-07-30
Last modified:2011-07-13
Identifier:6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methylethyl)phenyl]-L-prolinamide
0Z3
0Z3
Name:6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methylethyl)phenyl]-L-phenylalaninamide
Formula:C26 H34 F3 N4 O3
SMILES:O=C(Nc1ccc(cc1)C(C)C)C(NC(=O)C(NC(=O)C(F)(F)F)CCCC[NH3+])Cc2ccccc2
InChi:InChI=1S/C26H33F3N4O3/c1-17(2)19-11-13-20(14-12-19)31-24(35)22(16-18-8-4-3-5-9-18)32-23(34)21(10-6-7-15-30)33-25(36)26(27,28)29/h3-5,8-9,11-14,17,21-22H,6-7,10,15-16,30H2,1-2H3,(H,31,35)(H,32,34)(H,33,36)/p+1/t21-,22-/m0/s1
Definition date:2008-07-30
Last modified:2011-07-13
Identifier:6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methylethyl)phenyl]-L-phenylalaninamide
0Z4
0Z4
Name:6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methylethyl)phenyl]-L-leucinamide
Formula:C23 H36 F3 N4 O3
SMILES:O=C(Nc1ccc(cc1)C(C)C)C(NC(=O)C(NC(=O)C(F)(F)F)CCCC[NH3+])CC(C)C
InChi:InChI=1S/C23H35F3N4O3/c1-14(2)13-19(21(32)28-17-10-8-16(9-11-17)15(3)4)29-20(31)18(7-5-6-12-27)30-22(33)23(24,25)26/h8-11,14-15,18-19H,5-7,12-13,27H2,1-4H3,(H,28,32)(H,29,31)(H,30,33)/p+1/t18-,19-/m0/s1
Definition date:2008-07-30
Last modified:2011-07-13
Identifier:6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methylethyl)phenyl]-L-leucinamide
0Z9
0Z9
Name:N-[(benzyloxy)carbonyl]-L-leucyl-N-hydroxy-L-alaninamide
Formula:C17 H25 N3 O5
SMILES:O=C(NO)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)C
InChi:InChI=1S/C17H25N3O5/c1-11(2)9-14(16(22)18-12(3)15(21)20-24)19-17(23)25-10-13-7-5-4-6-8-13/h4-8,11-12,14,24H,9-10H2,1-3H3,(H,18,22)(H,19,23)(H,20,21)/t12-,14-/m0/s1
Definition date:2008-08-05
Last modified:2011-07-13
Identifier:N-[(benzyloxy)carbonyl]-L-leucyl-N-hydroxy-L-alaninamide

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