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56C
56C
Name:N~5~-{N-[2-(2-{2-[2-(triaza-1,2-dien-2-ium-1-yl)ethoxy]ethoxy}ethoxy)ethyl]carbamimidoyl}-L-ornithine
Formula:C14 H30 N7 O5
SMILES:NC(C(=O)O)CCCNC(=N)NCCOCCOCCOCC/N=[N+]=N
InChi:InChI=1S/C14H29N7O5/c15-12(13(22)23)2-1-3-18-14(16)19-4-6-24-8-10-26-11-9-25-7-5-20-21-17/h12,17H,1-11,15H2,(H3-,16,18,19,22,23)/p+1/t12-/m0/s1
Definition date:2015-08-03
Last modified:2024-09-27
Release date:2018-03-14
Identifier:N~5~-{N-[2-(2-{2-[2-(triaza-1,2-dien-2-ium-1-yl)ethoxy]ethoxy}ethoxy)ethyl]carbamimidoyl}-L-ornithine
56G
56G
Name:N-[3-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide
Formula:C22 H26 N8 O2
SMILES:c1(nc(nc(c1)Nc2cc(nn2)C)Oc3cccc(c3)NC(=O)[C@H]=C)N4CCN(C)CC4
InChi:InChI=1S/C22H26N8O2/c1-4-21(31)23-16-6-5-7-17(13-16)32-22-25-18(24-19-12-15(2)27-28-19)14-20(26-22)30-10-8-29(3)9-11-30/h4-7,12-14H,1,8-11H2,2-3H3,(H,23,31)(H2,24,25,26,27,28)
Definition date:2015-08-04
Last modified:2024-09-27
Release date:2015-09-09
Identifier:N-[3-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide
56I
56I
Name:[(1R,2R,3R,4R,5S)-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)cyclohexyl]sulfamic acid
Formula:C7 H15 N O7 S
SMILES:OC[CH]1[CH](O)[CH](O)[CH](O)C[CH]1N[S](O)(=O)=O
InChi:InChI=1S/C7H15NO7S/c9-2-3-4(8-16(13,14)15)1-5(10)7(12)6(3)11/h3-12H,1-2H2,(H,13,14,15)/t3-,4+,5-,6+,7+/m0/s1
Definition date:2021-07-07
Last modified:2024-09-27
Release date:2022-07-13
Identifier:[(1~{R},2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)cyclohexyl]sulfamic acid
56J
56J
Name:3-(9H-fluoren-9-yl)propanal
Formula:C16 H14 O2
SMILES:c1cc2c(cc1)c3c(C2CCC=O)cccc3
InChi:InChI=1S/C16H14O2/c17-16(18)10-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15H,9-10H2,(H,17,18)
Definition date:2015-08-04
Last modified:2024-09-27
Release date:2016-08-17
Identifier:3-(9H-fluoren-9-yl)propanal
58A
58A
Name:5'-O-[(R)-{[(S)-{(2R)-2,3-bis[(9E)-octadec-9-enoyloxy]propoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine
Formula:C48 H85 N3 O15 P2
SMILES:O=C1N(C=CC(=N1)N)C2OC(C(C2O)O)COP(=O)(O)OP(O)(OCC(COC(CCCCCCCC=CCCCCCCCC)=O)OC(CCCCCCCC=[C@H]CCCCCCCC)=O)=O
InChi:InChI=1S/C48H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h17-20,35-36,40-41,45-47,54-55H,3-16,21-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/b19-17+,20-18+/t40-,41-,45-,46-,47-/m1/s1
Synonyms:cytidinediphosphate-dioleoylglycerol
Definition date:2015-08-19
Last modified:2024-09-27
Release date:2015-11-04
Identifier:5'-O-[(R)-{[(S)-{(2R)-2,3-bis[(9E)-octadec-9-enoyloxy]propoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine
58E
58E
Name:(5aS,6S,9aS)-7-hydroxy-2,6,9a-trimethyl-3-(pyridin-3-yl)-4,5,5a,6,9,9a-hexahydro-2H-benzo[g]indazole-8-carbonitrile
Formula:C20 H22 N4 O
SMILES:OC=4C(C)C3CCc1c(nn(c1c2cccnc2)C)C3(C)CC=4C#N
InChi:InChI=1S/C20H22N4O/c1-12-16-7-6-15-17(13-5-4-8-22-11-13)24(3)23-19(15)20(16,2)9-14(10-21)18(12)25/h4-5,8,11-12,16,25H,6-7,9H2,1-3H3/t12-,16-,20-/m0/s1
Definition date:2015-08-20
Last modified:2024-09-27
Release date:2016-08-10
Identifier:(5aS,6S,9aS)-7-hydroxy-2,6,9a-trimethyl-3-(pyridin-3-yl)-4,5,5a,6,9,9a-hexahydro-2H-benzo[g]indazole-8-carbonitrile
58U
58U
Name:(4S)-4-methyl-2,5,7-trioxoheptanoic acid
Formula:C8 H10 O5
SMILES:OC(C(CC(C(=O)CC=O)C)=O)=O
InChi:InChI=1S/C8H10O5/c1-5(6(10)2-3-9)4-7(11)8(12)13/h3,5H,2,4H2,1H3,(H,12,13)/t5-/m0/s1
Definition date:2015-08-25
Last modified:2024-09-27
Release date:2016-09-28
Identifier:(4S)-4-methyl-2,5,7-trioxoheptanoic acid
59A
59A
Name:N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-ISOLEUCINE
Formula:C12 H19 N O6
SMILES:O=C(NC(C(=O)O)C(C)CC)C1OC1C(=O)OCC
InChi:InChI=1S/C12H19NO6/c1-4-6(3)7(11(15)16)13-10(14)8-9(19-8)12(17)18-5-2/h6-9H,4-5H2,1-3H3,(H,13,14)(H,15,16)/t6-,7-,8-,9-/m0/s1
Synonyms:CA059
Definition date:2006-01-04
Last modified:2024-09-27
Identifier:N-{[(2S,3S)-3-(ethoxycarbonyl)oxiran-2-yl]carbonyl}-L-isoleucine
59F
59F
Name:(2R,4R,5R)-2-[(1R)-1-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-2-oxoethyl]-5-methyl-1,3-thiazinane-4-carboxylic acid
Formula:C23 H29 N5 O8 S
SMILES:C(N1C(C(=O)N(CC1)CC)=O)(NC(C(=O)NC(C2SCC(C(N2)C(O)=O)C)C=O)c3ccc(O)cc3)=O
InChi:InChI=1S/C23H29N5O8S/c1-3-27-8-9-28(21(33)20(27)32)23(36)26-17(13-4-6-14(30)7-5-13)18(31)24-15(10-29)19-25-16(22(34)35)12(2)11-37-19/h4-7,10,12,15-17,19,25,30H,3,8-9,11H2,1-2H3,(H,24,31)(H,26,36)(H,34,35)/t12-,15+,16+,17+,19+/m0/s1
Definition date:2015-08-27
Last modified:2024-09-27
Release date:2016-01-13
Identifier:(2R,4R,5R)-2-[(1R)-1-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-2-oxoethyl]-5-methyl-1,3-thiazinane-4-carboxylic acid
59I
59I
Name:(2R,3R)-3-methyl-4-(2-oxidanylidene-2-propan-2-yloxy-ethyl)sulfanyl-2-[(2R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2,3-dihydro-1H-pyrrole-5-carboxylic acid
Formula:C15 H23 N O6 S
SMILES:CC(C)OC(=O)CSC1=C(N[CH]([CH]1C)[CH](C=O)C(C)O)C(O)=O
InChi:InChI=1S/C15H23NO6S/c1-7(2)22-11(19)6-23-14-8(3)12(10(5-17)9(4)18)16-13(14)15(20)21/h5,7-10,12,16,18H,6H2,1-4H3,(H,20,21)/t8-,9?,10?,12+/m1/s1
Definition date:2021-08-12
Last modified:2024-09-27
Release date:2022-05-11
Identifier:(2~{R},3~{R})-3-methyl-4-(2-oxidanylidene-2-propan-2-yloxy-ethyl)sulfanyl-2-[(2~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2,3-dihydro-1~{H}-pyrrole-5-carboxylic acid
5AM
5AM
Name:BENZYL {(1S)-5-AMINO-1-[(S)-HYDROXY(5-{[4-(4-PHENYLBUTANOYL)PIPERAZIN-1-YL]METHYL}-1,2,4-OXADIAZOL-3-YL)METHYL]PENTYL}CARBAMATE
Formula:C31 H42 N6 O5
SMILES:O=C(N3CCN(Cc1nc(no1)C(O)C(NC(=O)OCc2ccccc2)CCCCN)CC3)CCCc4ccccc4
InChi:InChI=1S/C31H42N6O5/c32-17-8-7-15-26(33-31(40)41-23-25-12-5-2-6-13-25)29(39)30-34-27(42-35-30)22-36-18-20-37(21-19-36)28(38)16-9-14-24-10-3-1-4-11-24/h1-6,10-13,26,29,39H,7-9,14-23,32H2,(H,33,40)/t26-,29-/m0/s1
Definition date:2006-03-30
Last modified:2024-09-27
Identifier:benzyl {(1S)-5-amino-1-[(S)-hydroxy(5-{[4-(4-phenylbutanoyl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)methyl]pentyl}carbamate
5BF
5BF
Name:(11S)-4,9-dioxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-17,22-dioxa-10,30-diazatetracyclo[21.2.2.2~13,16~.1~5,8~]triaconta-1(25),5,7,13,15,23,26,28-octaene-11-carboxamide
Formula:C36 H37 N3 O6
SMILES:O=CC(NC(=O)C3NC(=O)c1ccc(n1)C(=O)CCc4ccc(OCCCCOc2ccc(cc2)C3)cc4)Cc5ccccc5
InChi:InChI=1S/C36H37N3O6/c40-24-28(22-26-6-2-1-3-7-26)37-36(43)33-23-27-10-15-30(16-11-27)45-21-5-4-20-44-29-13-8-25(9-14-29)12-19-34(41)31-17-18-32(38-31)35(42)39-33/h1-3,6-11,13-18,24,28,33,38H,4-5,12,19-23H2,(H,37,43)(H,39,42)/t28-,33-/m0/s1
Definition date:2014-04-15
Last modified:2024-09-27
Release date:2014-07-23
Identifier:(11S)-4,9-dioxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-17,22-dioxa-10,30-diazatetracyclo[21.2.2.2~13,16~.1~5,8~]triaconta-1(25),5,7,13,15,23,26,28-octaene-11-carboxamide
5BV
5BV
Name:(2R,3R)-3-(glycyloxy)-2-methylnonanoic acid
Formula:C12 H23 N O4
SMILES:O=C(OC(C(C)C(=O)O)CCCCCC)CN
InChi:InChI=1S/C12H23NO4/c1-3-4-5-6-7-10(9(2)12(15)16)17-11(14)8-13/h9-10H,3-8,13H2,1-2H3,(H,15,16)/t9-,10-/m1/s1
Definition date:2015-09-03
Last modified:2024-09-27
Release date:2016-03-02
Identifier:(2R,3R)-3-(glycyloxy)-2-methylnonanoic acid
5CR
5CR
Name:N-acetyl-L-phenylalanine
Formula:C11 H13 N O3
SMILES:CC(=O)N[CH](Cc1ccccc1)C(O)=O
InChi:InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
Definition date:2015-10-12
Last modified:2024-09-27
Release date:2016-11-16
Identifier:(2S)-2-acetamido-3-phenyl-propanoic acid
5CS
5CS
Name:2-AMINO-3-(CYSTEIN-S-YL)-ISOXAZOLIDIN-5-YL-ACETIC ACID
Formula:C8 H15 N3 O5 S
SMILES:O=C(O)C(N)C1ONC(SCC(N)C(=O)O)C1
InChi:InChI=1S/C8H15N3O5S/c9-3(7(12)13)2-17-5-1-4(16-11-5)6(10)8(14)15/h3-6,11H,1-2,9-10H2,(H,12,13)(H,14,15)/t3-,4+,5+,6-/m0/s1
Definition date:2003-04-10
Last modified:2024-09-27
Identifier:S-{(3R,5R)-5-[(S)-amino(carboxy)methyl]isoxazolidin-3-yl}-L-cysteine
5CT
5CT
Name:Hypusine
Formula:C10 H23 N3 O3
SMILES:C(CCNCC(O)CCN)CC(C(=O)O)N
InChi:InChI=1S/C10H23N3O3/c11-5-4-8(14)7-13-6-2-1-3-9(12)10(15)16/h8-9,13-14H,1-7,11-12H2,(H,15,16)/t8-,9-/m0/s1
Synonyms:N~6~-[(2S)-4-amino-2-hydroxybutyl]-L-lysine
Definition date:2015-09-07
Last modified:2024-09-27
Release date:2016-01-20
Identifier:N~6~-[(2S)-4-amino-2-hydroxybutyl]-L-lysine
5CW
5CW
Name:5-chloro-L-tryptophan
Formula:C11 H11 Cl N2 O2
SMILES:O=C(O)C(N)Cc2c1cc(Cl)ccc1nc2
InChi:InChI=1S/C11H11ClN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1
Definition date:2013-12-09
Last modified:2024-09-27
Release date:2014-03-05
Identifier:5-chloro-L-tryptophan
5DD
5DD
Name:[(2~{R},3~{S},4~{S})-5-[(4~{a}~{R})-7,8-dimethyl-2,4-bis(oxidanylidene)-4~{a},5-dihydropyrimido[4,5-b]quinolin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
Formula:C18 H24 N3 O9 P
SMILES:Cc1cc2C[CH]3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
InChi:InChI=1S/C18H24N3O9P/c1-8-3-10-5-11-16(19-18(26)20-17(11)25)21(12(10)4-9(8)2)6-13(22)15(24)14(23)7-30-31(27,28)29/h3-4,11,13-15,22-24H,5-7H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,13+,14-,15+/m1/s1
Definition date:2018-10-31
Last modified:2024-09-27
Release date:2019-05-29
Identifier:[(2~{R},3~{S},4~{S})-5-[(4~{a}~{R})-7,8-dimethyl-2,4-bis(oxidanylidene)-4~{a},5-dihydropyrimido[4,5-b]quinolin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
5DP
5DP
Name:5-(2,5-dioxopyrrolidin-1-yl)-N-[2-(2-{2-[(4-O-alpha-D-idopyranosyl-alpha-D-mannopyranosyl)oxy]ethoxy}ethoxy)ethyl]pentanamide
Formula:C27 H46 N2 O16
SMILES:O=C1N(C(=O)CC1)CCCCC(=O)NCCOCCOCCOC3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO
InChi:InChI=1S/C27H46N2O16/c30-13-15-20(35)21(36)23(38)27(43-15)45-25-16(14-31)44-26(24(39)22(25)37)42-12-11-41-10-9-40-8-6-28-17(32)3-1-2-7-29-18(33)4-5-19(29)34/h15-16,20-27,30-31,35-39H,1-14H2,(H,28,32)/t15-,16-,20+,21-,22-,23+,24+,25-,26+,27-/m1/s1
Definition date:2008-03-13
Last modified:2024-09-27
Identifier:5-(2,5-dioxopyrrolidin-1-yl)-N-[2-(2-{2-[(4-O-alpha-D-idopyranosyl-alpha-D-mannopyranosyl)oxy]ethoxy}ethoxy)ethyl]pentanamide
5DW
5DW
Name:4-ethynyl-L-phenylalanine
Formula:C11 H11 N O2
SMILES:C(c1ccc(CC(N)C(=O)O)cc1)#C
InChi:InChI=1S/C11H11NO2/c1-2-8-3-5-9(6-4-8)7-10(12)11(13)14/h1,3-6,10H,7,12H2,(H,13,14)/t10-/m0/s1
Definition date:2015-09-14
Last modified:2024-09-27
Release date:2016-02-03
Identifier:4-ethynyl-L-phenylalanine
5E8
5E8
Name:ethyl (2Z,4S)-4-{[(2S)-2-methyl-3-phenylpropanoyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Formula:C21 H28 N2 O4
SMILES:O=C1C(CCN1)CC(C=C/C(OCC)=O)NC(=O)C(Cc2ccccc2)C
InChi:InChI=1S/C21H28N2O4/c1-3-27-19(24)10-9-18(14-17-11-12-22-21(17)26)23-20(25)15(2)13-16-7-5-4-6-8-16/h4-10,15,17-18H,3,11-14H2,1-2H3,(H,22,26)(H,23,25)/t15-,17-,18+/m0/s1
Definition date:2015-09-16
Last modified:2024-09-27
Release date:2016-03-30
Identifier:ethyl (2Z,4S)-4-{[(2S)-2-methyl-3-phenylpropanoyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
5E9
5E9
Name:ethyl (2Z,4S)-4-{[(2R,5S)-5-amino-2-(4-fluorobenzyl)-6-methyl-4-oxoheptanoyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Formula:C26 H36 F N3 O5
SMILES:C(CC(C(N)C(C)C)=O)(Cc1ccc(cc1)F)C(NC(/C=CC(=O)OCC)CC2CCNC2=O)=O
InChi:InChI=1S/C26H36FN3O5/c1-4-35-23(32)10-9-21(14-18-11-12-29-25(18)33)30-26(34)19(15-22(31)24(28)16(2)3)13-17-5-7-20(27)8-6-17/h5-10,16,18-19,21,24H,4,11-15,28H2,1-3H3,(H,29,33)(H,30,34)/t18-,19+,21+,24-/m0/s1
Definition date:2015-09-16
Last modified:2024-09-27
Release date:2016-03-30
Identifier:ethyl (2Z,4S)-4-{[(2R,5S)-5-amino-2-(4-fluorobenzyl)-6-methyl-4-oxoheptanoyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
5EB
5EB
Name:ethyl (2Z,4S)-4-{[N-(3-cyclopropylpropanoyl)-L-phenylalanyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Formula:C26 H35 N3 O5
SMILES:C(Cc1ccccc1)(C(=O)NC(C=C/C(=O)OCC)CC2C(NCC2)=O)NC(=O)CCC3CC3
InChi:InChI=1S/C26H35N3O5/c1-2-34-24(31)13-11-21(17-20-14-15-27-25(20)32)28-26(33)22(16-19-6-4-3-5-7-19)29-23(30)12-10-18-8-9-18/h3-7,11,13,18,20-22H,2,8-10,12,14-17H2,1H3,(H,27,32)(H,28,33)(H,29,30)/t20-,21+,22-/m0/s1
Definition date:2015-09-16
Last modified:2024-09-27
Release date:2016-03-30
Identifier:ethyl (2Z,4S)-4-{[N-(3-cyclopropylpropanoyl)-L-phenylalanyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
5EC
5EC
Name:ethyl (2Z,4S)-4-{[N-(3-methylbutanoyl)-L-phenylalanyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Formula:C25 H35 N3 O5
SMILES:C(NC(CC(C)C)=O)(Cc1ccccc1)C(=O)NC(CC2CCNC2=O)[C@H]=[C@H]C(OCC)=O
InChi:InChI=1S/C25H35N3O5/c1-4-33-23(30)11-10-20(16-19-12-13-26-24(19)31)27-25(32)21(28-22(29)14-17(2)3)15-18-8-6-5-7-9-18/h5-11,17,19-21H,4,12-16H2,1-3H3,(H,26,31)(H,27,32)(H,28,29)/t19-,20+,21-/m0/s1
Definition date:2015-09-16
Last modified:2024-09-27
Release date:2016-03-30
Identifier:ethyl (2Z,4S)-4-{[N-(3-methylbutanoyl)-L-phenylalanyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
5ED
5ED
Name:ethyl (2Z,4S)-4-[(N-{[(2-cyclopropylethyl)amino](oxo)acetyl}-L-phenylalanyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Formula:C27 H36 N4 O6
SMILES:N1CCC(C1=O)CC(NC(C(NC(C(=O)NCCC2CC2)=O)Cc3ccccc3)=O)C=[C@H]C(OCC)=O
InChi:InChI=1S/C27H36N4O6/c1-2-37-23(32)11-10-21(17-20-13-15-28-24(20)33)30-25(34)22(16-19-6-4-3-5-7-19)31-27(36)26(35)29-14-12-18-8-9-18/h3-7,10-11,18,20-22H,2,8-9,12-17H2,1H3,(H,28,33)(H,29,35)(H,30,34)(H,31,36)/t20-,21+,22-/m0/s1
Definition date:2015-09-16
Last modified:2024-09-27
Release date:2016-03-30
Identifier:ethyl (2Z,4S)-4-[(N-{[(2-cyclopropylethyl)amino](oxo)acetyl}-L-phenylalanyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

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