 | | ZS2 | | Name: | (4~{S})-4-[4-fluoranyl-3-(isoquinolin-1-ylmethylcarbamoyl)phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide | | Formula: | C30 H24 F N7 O3 | | SMILES: | CC1=C([CH](NC(=O)N1)c2ccc(F)c(c2)C(=O)NCc3nccc4ccccc34)C(=O)Nc5ccc6[nH]ncc6c5 | | InChi: | InChI=1S/C30H24FN7O3/c1-16-26(29(40)36-20-7-9-24-19(12-20)14-34-38-24)27(37-30(41)35-16)18-6-8-23(31)22(13-18)28(39)33-15-25-21-5-3-2-4-17(21)10-11-32-25/h2-14,27H,15H2,1H3,(H,33,39)(H,34,38)(H,36,40)(H2,35,37,41)/t27-/m0/s1 | | Definition date: | 2016-01-11 | | Last modified: | 2016-05-06 | | Release date: | 2016-05-11 | | Identifier: | (4~{S})-4-[4-fluoranyl-3-(isoquinolin-1-ylmethylcarbamoyl)phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide |
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 | | 5VS | | Name: | 2,2-dimethyl-7-(2-oxidanylidene-3~{H}-imidazo[4,5-b]pyridin-1-yl)-1-(phenylmethyl)-3~{H}-quinazolin-4-one | | Formula: | C23 H21 N5 O2 | | SMILES: | CC1(C)NC(=O)c2ccc(cc2N1Cc3ccccc3)N4C(=O)Nc5ncccc45 | | InChi: | InChI=1S/C23H21N5O2/c1-23(2)26-21(29)17-11-10-16(28-18-9-6-12-24-20(18)25-22(28)30)13-19(17)27(23)14-15-7-4-3-5-8-15/h3-13H,14H2,1-2H3,(H,26,29)(H,24,25,30) | | Definition date: | 2015-12-11 | | Last modified: | 2016-05-06 | | Release date: | 2016-05-11 | | Identifier: | 2,2-dimethyl-7-(2-oxidanylidene-3~{H}-imidazo[4,5-b]pyridin-1-yl)-1-(phenylmethyl)-3~{H}-quinazolin-4-one |
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 | | 5XX | | Name: | 2-phenyl-~{N}-[5-[[(3~{R})-1-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide | | Formula: | C24 H24 N8 O2 S2 | | SMILES: | O=C(Cc1ccccc1)Nc2sc(N[CH]3CCN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2 | | InChi: | InChI=1S/C24H24N8O2S2/c33-19(13-16-7-3-1-4-8-16)26-22-29-28-21(35-22)25-18-11-12-32(15-18)24-31-30-23(36-24)27-20(34)14-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,25,28)(H,26,29,33)(H,27,30,34)/t18-/m1/s1 | | Definition date: | 2015-12-30 | | Last modified: | 2016-05-06 | | Release date: | 2016-05-11 | | Identifier: | 2-phenyl-~{N}-[5-[[(3~{R})-1-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide |
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 | | 5XY | | Name: | 2-phenyl-~{N}-[5-[[(3~{S})-1-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide | | Formula: | C24 H24 N8 O2 S2 | | SMILES: | O=C(Cc1ccccc1)Nc2sc(N[CH]3CCN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2 | | InChi: | InChI=1S/C24H24N8O2S2/c33-19(13-16-7-3-1-4-8-16)26-22-29-28-21(35-22)25-18-11-12-32(15-18)24-31-30-23(36-24)27-20(34)14-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,25,28)(H,26,29,33)(H,27,30,34)/t18-/m0/s1 | | Definition date: | 2015-12-30 | | Last modified: | 2016-05-06 | | Release date: | 2016-05-11 | | Identifier: | 2-phenyl-~{N}-[5-[[(3~{S})-1-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide |
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 | | 5XZ | | Name: | 2-phenyl-~{N}-[5-[(3~{S})-3-[[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]ethanamide | | Formula: | C24 H23 N7 O3 S2 | | SMILES: | O=C(Cc1ccccc1)Nc2sc(O[CH]3CCN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2 | | InChi: | InChI=1S/C24H23N7O3S2/c32-19(13-16-7-3-1-4-8-16)25-21-27-29-23(35-21)31-12-11-18(15-31)34-24-30-28-22(36-24)26-20(33)14-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,25,27,32)(H,26,28,33)/t18-/m0/s1 | | Definition date: | 2015-12-30 | | Last modified: | 2016-05-06 | | Release date: | 2016-05-11 | | Identifier: | 2-phenyl-~{N}-[5-[(3~{S})-3-[[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]oxy]pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]ethanamide |
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 | | SFQ | | Name: | 2-{[(4-iodophenyl)sulfonyl]amino}benzoic acid | | Formula: | C13 H10 I N O4 S | | SMILES: | Ic1ccc(cc1)S(=O)(=O)Nc2ccccc2C(=O)O | | InChi: | InChI=1S/C13H10INO4S/c14-9-5-7-10(8-6-9)20(18,19)15-12-4-2-1-3-11(12)13(16)17/h1-8,15H,(H,16,17) | | Definition date: | 2013-12-24 | | Last modified: | 2016-05-06 | | Release date: | 2016-05-11 | | Identifier: | 2-{[(4-iodophenyl)sulfonyl]amino}benzoic acid |
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 | | LTD | | Name: | (5~{S},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-azanyl-3-(2-hydroxy-2-oxoethylamino)-3-oxidanylidene-propyl]sulfanyl-5-oxidanyl-icosa-7,9,11,14-tetraenoic acid | | Formula: | C25 H40 N2 O6 S | | SMILES: | CCCCCC=CCC=CC=CC=C[CH](SC[CH](N)C(=O)NCC(O)=O)[CH](O)CCCC(O)=O | | InChi: | InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1 | | Definition date: | 2016-01-04 | | Last modified: | 2016-05-06 | | Release date: | 2016-05-11 | | Identifier: | (5~{S},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-azanyl-3-(2-hydroxy-2-oxoethylamino)-3-oxidanylidene-propyl]sulfanyl-5-oxidanyl-icosa-7,9,11,14-tetraenoic acid |
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 | | 61L | | Name: | 4-methyl-2-{[2-methyl-6-(methylsulfanyl)phenyl]amino}benzoic acid | | Formula: | C16 H17 N O2 S | | SMILES: | c1ccc(C)c(c1SC)Nc2c(C(=O)O)ccc(c2)C | | InChi: | InChI=1S/C16H17NO2S/c1-10-7-8-12(16(18)19)13(9-10)17-15-11(2)5-4-6-14(15)20-3/h4-9,17H,1-3H3,(H,18,19) | | Definition date: | 2015-05-06 | | Last modified: | 2016-05-06 | | Release date: | 2016-05-11 | | Identifier: | 4-methyl-2-{[2-methyl-6-(methylsulfanyl)phenyl]amino}benzoic acid |
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 | | 62L | | Name: | 4-methyl-2-{[2-methyl-6-(methylsulfonyl)phenyl]amino}benzoic acid | | Formula: | C16 H17 N O4 S | | SMILES: | c2ccc(C)c(Nc1c(C(O)=O)ccc(c1)C)c2S(=O)(=O)C | | InChi: | InChI=1S/C16H17NO4S/c1-10-7-8-12(16(18)19)13(9-10)17-15-11(2)5-4-6-14(15)22(3,20)21/h4-9,17H,1-3H3,(H,18,19) | | Definition date: | 2015-05-06 | | Last modified: | 2016-05-06 | | Release date: | 2016-05-11 | | Identifier: | 4-methyl-2-{[2-methyl-6-(methylsulfonyl)phenyl]amino}benzoic acid |
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 | | 69V | | Name: | 2-phenyl-N-{5-[4-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide | | Formula: | C25 H25 N7 O3 S2 | | SMILES: | N(c4nnc(OC1CCN(CC1)c3nnc(NC(=O)Cc2ccccc2)s3)s4)C(Cc5ccccc5)=O | | InChi: | InChI=1S/C25H25N7O3S2/c33-20(15-17-7-3-1-4-8-17)26-22-28-30-24(36-22)32-13-11-19(12-14-32)35-25-31-29-23(37-25)27-21(34)16-18-9-5-2-6-10-18/h1-10,19H,11-16H2,(H,26,28,33)(H,27,29,34) | | Definition date: | 2016-02-22 | | Last modified: | 2016-05-06 | | Release date: | 2016-05-11 | | Identifier: | 2-phenyl-N-{5-[4-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide |
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 | | 6DG | | Name: | (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(7H-pyrrolo[3',4':3,4]pyrazolo[1,5-a]pyrimidin-8(9H)-yl)oxan-3-amine | | Formula: | C19 H19 F2 N5 O | | SMILES: | c1c(F)c(cc(c1)F)C2OCC(CC2N)N3Cc5c(C3)c4n(cccn4)n5 | | InChi: | InChI=1S/C19H19F2N5O/c20-11-2-3-15(21)13(6-11)18-16(22)7-12(10-27-18)25-8-14-17(9-25)24-26-5-1-4-23-19(14)26/h1-6,12,16,18H,7-10,22H2/t12-,16+,18-/m1/s1 | | Definition date: | 2016-03-17 | | Last modified: | 2016-05-06 | | Release date: | 2016-05-11 | | Identifier: | (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(7H-pyrrolo[3',4':3,4]pyrazolo[1,5-a]pyrimidin-8(9H)-yl)oxan-3-amine |
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 | | 59L | | Name: | 2-[(2-carboxy-5-nitrophenyl)amino]-3-methylbenzoic acid | | Formula: | C15 H12 N2 O6 | | SMILES: | c1c(c(c(cc1)C)Nc2cc([N+]([O-])=O)ccc2C(O)=O)C(=O)O | | InChi: | InChI=1S/C15H12N2O6/c1-8-3-2-4-11(15(20)21)13(8)16-12-7-9(17(22)23)5-6-10(12)14(18)19/h2-7,16H,1H3,(H,18,19)(H,20,21) | | Definition date: | 2015-05-06 | | Last modified: | 2016-05-06 | | Release date: | 2016-05-11 | | Identifier: | 2-[(2-carboxy-5-nitrophenyl)amino]-3-methylbenzoic acid |
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 | | 6L5 | | Name: | (3R)-4-amino-3-{[6-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)hexanoyl]amino}-4-oxobutanoic acid (non-preferred name) | | Formula: | C20 H28 N8 O8 | | SMILES: | n1c2n(cnc2c(N)nc1)C3OC(C(=O)NCCCCCC(=O)NC(CC(=O)O)C(N)=O)C(C3O)O | | InChi: | InChI=1S/C20H28N8O8/c21-16-12-18(25-7-24-16)28(8-26-12)20-14(33)13(32)15(36-20)19(35)23-5-3-1-2-4-10(29)27-9(17(22)34)6-11(30)31/h7-9,13-15,20,32-33H,1-6H2,(H2,22,34)(H,23,35)(H,27,29)(H,30,31)(H2,21,24,25)/t9-,13+,14-,15+,20-/m1/s1 | | Definition date: | 2016-04-27 | | Last modified: | 2016-05-06 | | Release date: | 2016-05-11 | | Identifier: | (3R)-4-amino-3-{[6-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)hexanoyl]amino}-4-oxobutanoic acid (non-preferred name) |
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 | | 4UU | | Name: | 5'-O-[(R)-hydroxy{[(2E)-3-(4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}phosphoryl]adenosine | | Formula: | C19 H20 N5 O9 P | | SMILES: | c4nc3n(C2C(C(C(COP(OC(=O)[C@H]=CC1=CCC(C=C1)=O)(O)=O)O2)O)O)cnc3c(n4)N | | InChi: | InChI=1S/C19H20N5O9P/c20-17-14-18(22-8-21-17)24(9-23-14)19-16(28)15(27)12(32-19)7-31-34(29,30)33-13(26)6-3-10-1-4-11(25)5-2-10/h1-4,6,8-9,12,15-16,19,27-28H,5,7H2,(H,29,30)(H2,20,21,22)/b6-3+/t12-,15-,16-,19-/m1/s1 | | Definition date: | 2015-06-02 | | Last modified: | 2016-05-06 | | Release date: | 2016-05-11 | | Identifier: | 5'-O-[(R)-hydroxy{[(2E)-3-(4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}phosphoryl]adenosine |
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 | | 4UV | | Name: | 5'-O-[(R)-{[(2E)-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}(hydroxy)phosphoryl]adenosine | | Formula: | C19 H18 N5 O10 P | | SMILES: | OP(OC([C@H]=CC=1C=CC(=O)C(C=1)=O)=O)(OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)=O | | InChi: | InChI=1S/C19H18N5O10P/c20-17-14-18(22-7-21-17)24(8-23-14)19-16(29)15(28)12(33-19)6-32-35(30,31)34-13(27)4-2-9-1-3-10(25)11(26)5-9/h1-5,7-8,12,15-16,19,28-29H,6H2,(H,30,31)(H2,20,21,22)/b4-2+/t12-,15-,16-,19-/m1/s1 | | Definition date: | 2015-06-02 | | Last modified: | 2016-05-06 | | Release date: | 2016-05-11 | | Identifier: | 5'-O-[(R)-{[(2E)-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}(hydroxy)phosphoryl]adenosine |
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 | | 4UW | | Name: | 5'-O-[(R)-hydroxy{[(2E)-3-(5-methoxy-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}phosphoryl]adenosine | | Formula: | C20 H22 N5 O10 P | | SMILES: | n2c(c1ncn(c1nc2)C4OC(COP(=O)(OC([C@H]=CC3=CCC(=O)C(OC)=C3)=O)O)C(C4O)O)N | | InChi: | InChI=1S/C20H22N5O10P/c1-32-12-6-10(2-4-11(12)26)3-5-14(27)35-36(30,31)33-7-13-16(28)17(29)20(34-13)25-9-24-15-18(21)22-8-23-19(15)25/h2-3,5-6,8-9,13,16-17,20,28-29H,4,7H2,1H3,(H,30,31)(H2,21,22,23)/b5-3+/t13-,16-,17-,20-/m1/s1 | | Definition date: | 2015-06-02 | | Last modified: | 2016-05-06 | | Release date: | 2016-05-11 | | Identifier: | 5'-O-[(R)-hydroxy{[(2E)-3-(5-methoxy-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}phosphoryl]adenosine |
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 | | FF1 | | Name: | (4~{S})-4-[3-[2-(2,6-dimethylphenyl)ethylcarbamoyl]-4-fluoranyl-phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide | | Formula: | C30 H29 F N6 O3 | | SMILES: | CC1=C([CH](NC(=O)N1)c2ccc(F)c(c2)C(=O)NCCc3c(C)cccc3C)C(=O)Nc4ccc5[nH]ncc5c4 | | InChi: | InChI=1S/C30H29FN6O3/c1-16-5-4-6-17(2)22(16)11-12-32-28(38)23-14-19(7-9-24(23)31)27-26(18(3)34-30(40)36-27)29(39)35-21-8-10-25-20(13-21)15-33-37-25/h4-10,13-15,27H,11-12H2,1-3H3,(H,32,38)(H,33,37)(H,35,39)(H2,34,36,40)/t27-/m0/s1 | | Definition date: | 2016-01-11 | | Last modified: | 2016-05-06 | | Release date: | 2016-05-11 | | Identifier: | (4~{S})-4-[3-[2-(2,6-dimethylphenyl)ethylcarbamoyl]-4-fluoranyl-phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide |
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 | | GB8 | | Name: | (2R,3R,4S,5R)-2-(6-amino-8-((quinolin-7-ylmethyl)amino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol | | Formula: | C20 H21 N7 O4 | | SMILES: | Nc1ncnc2n([CH]3O[CH](CO)[CH](O)[CH]3O)c(NCc4ccc5ncccc5c4)nc12 | | InChi: | InChI=1S/C20H21N7O4/c21-17-14-18(25-9-24-17)27(19-16(30)15(29)13(8-28)31-19)20(26-14)23-7-10-3-4-12-11(6-10)2-1-5-22-12/h1-6,9,13,15-16,19,28-30H,7-8H2,(H,23,26)(H2,21,24,25)/t13-,15-,16-,19-/m1/s1 | | Definition date: | 2015-09-24 | | Last modified: | 2016-05-06 | | Release date: | 2016-05-11 | | Identifier: | (2R,3R,4S,5R)-2-[6-azanyl-8-(quinolin-6-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol |
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 | | F0S | | Name: | (4~{S})-4-[3-[(2,6-dimethoxyphenyl)methylcarbamoyl]-4-fluoranyl-phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide | | Formula: | C29 H27 F N6 O5 | | SMILES: | COc1cccc(OC)c1CNC(=O)c2cc(ccc2F)[CH]3NC(=O)NC(=C3C(=O)Nc4ccc5[nH]ncc5c4)C | | InChi: | InChI=1S/C29H27FN6O5/c1-15-25(28(38)34-18-8-10-22-17(11-18)13-32-36-22)26(35-29(39)33-15)16-7-9-21(30)19(12-16)27(37)31-14-20-23(40-2)5-4-6-24(20)41-3/h4-13,26H,14H2,1-3H3,(H,31,37)(H,32,36)(H,34,38)(H2,33,35,39)/t26-/m0/s1 | | Definition date: | 2016-01-11 | | Last modified: | 2016-05-06 | | Release date: | 2016-05-11 | | Identifier: | (4~{S})-4-[3-[(2,6-dimethoxyphenyl)methylcarbamoyl]-4-fluoranyl-phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide |
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 | | 4QW | | Name: | 3-{(4E)-4-[(1-methyl-1H-imidazol-5-yl)methylidene]-3,4-dihydro-2H-pyrrol-5-yl}pyridine | | Formula: | C14 H14 N4 | | SMILES: | C3N=C(c1cccnc1)C(=[C@H]c2n(C)cnc2)C3 | | InChi: | InChI=1S/C14H14N4/c1-18-10-16-9-13(18)7-11-4-6-17-14(11)12-3-2-5-15-8-12/h2-3,5,7-10H,4,6H2,1H3/b11-7+ | | Definition date: | 2015-05-13 | | Last modified: | 2016-05-06 | | Release date: | 2016-05-11 | | Identifier: | 3-{(4E)-4-[(1-methyl-1H-imidazol-5-yl)methylidene]-3,4-dihydro-2H-pyrrol-5-yl}pyridine |
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 | | 5LB | | Name: | (2~{S})-2-azanyl-3-[1-(2-azanylethyl)-1,2,3-triazol-4-yl]propanoic acid | | Formula: | C7 H13 N5 O2 | | SMILES: | NCCn1cc(C[CH](N)C(O)=O)nn1 | | InChi: | InChI=1S/C7H13N5O2/c8-1-2-12-4-5(10-11-12)3-6(9)7(13)14/h4,6H,1-3,8-9H2,(H,13,14)/t6-/m0/s1 | | Definition date: | 2015-10-20 | | Last modified: | 2016-04-29 | | Release date: | 2016-05-04 | | Identifier: | (2~{S})-2-azanyl-3-[1-(2-azanylethyl)-1,2,3-triazol-4-yl]propanoic acid |
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 | | 5LE | | Name: | (2~{S})-2-azanyl-3-[1-(3-azanylpropyl)-1,2,3-triazol-4-yl]propanoic acid | | Formula: | C8 H15 N5 O2 | | SMILES: | NCCCn1cc(C[CH](N)C(O)=O)nn1 | | InChi: | InChI=1S/C8H15N5O2/c9-2-1-3-13-5-6(11-12-13)4-7(10)8(14)15/h5,7H,1-4,9-10H2,(H,14,15)/t7-/m0/s1 | | Definition date: | 2015-10-20 | | Last modified: | 2016-04-29 | | Release date: | 2016-05-04 | | Identifier: | (2~{S})-2-azanyl-3-[1-(3-azanylpropyl)-1,2,3-triazol-4-yl]propanoic acid |
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 | | 5LF | | Name: | (2~{S})-2-azanyl-3-[1-(6-azanylhexyl)-1,2,3-triazol-4-yl]propanoic acid | | Formula: | C11 H21 N5 O2 | | SMILES: | NCCCCCCn1cc(C[CH](N)C(O)=O)nn1 | | InChi: | InChI=1S/C11H21N5O2/c12-5-3-1-2-4-6-16-8-9(14-15-16)7-10(13)11(17)18/h8,10H,1-7,12-13H2,(H,17,18)/t10-/m0/s1 | | Definition date: | 2015-10-19 | | Last modified: | 2016-04-29 | | Release date: | 2016-05-04 | | Identifier: | (2~{S})-2-azanyl-3-[1-(6-azanylhexyl)-1,2,3-triazol-4-yl]propanoic acid |
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 | | 5LG | | Name: | (phenylmethyl) ~{N}-[(8~{S},11~{S},14~{S})-8-(hydroxymethyl)-11-(2-methylpropyl)-5,10,13-tris(oxidanylidene)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate | | Formula: | C26 H37 N7 O6 | | SMILES: | CC(C)C[CH]1NC(=O)[CH](Cc2cn(CCNC(=O)CC[CH](CO)NC1=O)nn2)NC(=O)OCc3ccccc3 | | InChi: | InChI=1S/C26H37N7O6/c1-17(2)12-21-24(36)28-19(15-34)8-9-23(35)27-10-11-33-14-20(31-32-33)13-22(25(37)29-21)30-26(38)39-16-18-6-4-3-5-7-18/h3-7,14,17,19,21-22,34H,8-13,15-16H2,1-2H3,(H,27,35)(H,28,36)(H,29,37)(H,30,38)/t19-,21-,22-/m0/s1 | | Definition date: | 2015-10-20 | | Last modified: | 2016-04-29 | | Release date: | 2016-05-04 | | Identifier: | (phenylmethyl) ~{N}-[(8~{S},11~{S},14~{S})-8-(hydroxymethyl)-11-(2-methylpropyl)-5,10,13-tris(oxidanylidene)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate |
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 | | 5LH | | Name: | (phenylmethyl) ~{N}-[(9~{S},12~{S},15~{S})-9-(hydroxymethyl)-12-(2-methylpropyl)-6,11,14-tris(oxidanylidene)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate | | Formula: | C27 H39 N7 O6 | | SMILES: | CC(C)C[CH]1NC(=O)[CH](Cc2cn(CCCNC(=O)CC[CH](CO)NC1=O)nn2)NC(=O)OCc3ccccc3 | | InChi: | InChI=1S/C27H39N7O6/c1-18(2)13-22-25(37)29-20(16-35)9-10-24(36)28-11-6-12-34-15-21(32-33-34)14-23(26(38)30-22)31-27(39)40-17-19-7-4-3-5-8-19/h3-5,7-8,15,18,20,22-23,35H,6,9-14,16-17H2,1-2H3,(H,28,36)(H,29,37)(H,30,38)(H,31,39)/t20-,22-,23-/m0/s1 | | Definition date: | 2015-10-20 | | Last modified: | 2016-04-29 | | Release date: | 2016-05-04 | | Identifier: | (phenylmethyl) ~{N}-[(9~{S},12~{S},15~{S})-9-(hydroxymethyl)-12-(2-methylpropyl)-6,11,14-tris(oxidanylidene)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate |
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