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7QK
7QK
Name:N~6~-acetyl-N~6~-methyl-L-lysine
Formula:C9 H18 N2 O3
SMILES:NC(CCCCN(C)C(C)=O)C(=O)O
InChi:InChI=1S/C9H18N2O3/c1-7(12)11(2)6-4-3-5-8(10)9(13)14/h8H,3-6,10H2,1-2H3,(H,13,14)/t8-/m0/s1
Definition date:2021-08-17
Last modified:2024-09-27
Release date:2023-07-26
Identifier:N~6~-acetyl-N~6~-methyl-L-lysine
7QP
7QP
Name:(1R,3S,4R)-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-4-methylcyclohexane-1-carboxylic acid
Formula:C16 H25 N2 O7 P
SMILES:Oc1c(CNC2CC(CCC2C)C(=O)O)c(cnc1C)COP(=O)(O)O
InChi:InChI=1S/C16H25N2O7P/c1-9-3-4-11(16(20)21)5-14(9)18-7-13-12(8-25-26(22,23)24)6-17-10(2)15(13)19/h6,9,11,14,18-19H,3-5,7-8H2,1-2H3,(H,20,21)(H2,22,23,24)/t9-,11-,14+/m1/s1
Definition date:2021-08-17
Last modified:2024-09-27
Release date:2021-08-25
Identifier:(1R,3S,4R)-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-4-methylcyclohexane-1-carboxylic acid
7R0
7R0
Name:2-[(4E)-2-[(1S)-1-azanyl-2-(1H-imidazol-4-yl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid
Formula:C17 H17 N5 O4
SMILES:N[CH](Cc1c[nH]cn1)C2=NC(=Cc3ccc(O)cc3)C(=O)N2CC(O)=O
InChi:InChI=1S/C17H17N5O4/c18-13(6-11-7-19-9-20-11)16-21-14(17(26)22(16)8-15(24)25)5-10-1-3-12(23)4-2-10/h1-5,7,9,13,23H,6,8,18H2,(H,19,20)(H,24,25)/b14-5+/t13-/m0/s1
Synonyms:CHROMOPHORE (HIS-TYR-GLY)
Definition date:2021-08-21
Last modified:2024-09-27
Release date:2021-09-01
Identifier:2-[(4~{E})-2-[(1~{S})-1-azanyl-2-(1~{H}-imidazol-4-yl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid
7R6
7R6
Name:2-[(4E)-4-[(4-hydroxyphenyl)methylidene]-2-[(E)-2-(1H-imidazol-4-yl)ethenyl]-5-oxidanylidene-imidazol-1-yl]ethanoic acid
Formula:C17 H14 N4 O4
SMILES:OC(=O)CN1C(=O)C(=Cc2ccc(O)cc2)N=C1C=Cc3c[nH]cn3
InChi:InChI=1S/C17H14N4O4/c22-13-4-1-11(2-5-13)7-14-17(25)21(9-16(23)24)15(20-14)6-3-12-8-18-10-19-12/h1-8,10,22H,9H2,(H,18,19)(H,23,24)/b6-3+,14-7+
Synonyms:RED CHROMOPHORE (HIS, TYR, GLY)
Definition date:2021-08-21
Last modified:2024-09-27
Release date:2021-09-01
Identifier:2-[(4~{E})-4-[(4-hydroxyphenyl)methylidene]-2-[(~{E})-2-(1~{H}-imidazol-4-yl)ethenyl]-5-oxidanylidene-imidazol-1-yl]ethanoic acid
7SF
7SF
Name:4-chloranyl-3-(trifluoromethyl)benzenesulfonic acid
Formula:C7 H4 Cl F3 O3 S
SMILES:O[S](=O)(=O)c1ccc(Cl)c(c1)C(F)(F)F
InChi:InChI=1S/C7H4ClF3O3S/c8-6-2-1-4(15(12,13)14)3-5(6)7(9,10)11/h1-3H,(H,12,13,14)
Definition date:2022-02-28
Last modified:2024-09-27
Release date:2022-10-05
Identifier:4-chloranyl-3-(trifluoromethyl)benzenesulfonic acid
7TC
7TC
Name:(2R,3S)-3-methyl-4-methylidene-2-[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2,3-dihydropyrrole-5-carboxylic acid
Formula:C11 H15 N O4
SMILES:C[CH](O)[CH](C=O)[CH]1N=C(C(O)=O)C(=C)[CH]1C
InChi:InChI=1S/C11H15NO4/c1-5-6(2)10(11(15)16)12-9(5)8(4-13)7(3)14/h4-5,7-9,14H,2H2,1,3H3,(H,15,16)/t5-,7+,8+,9+/m0/s1
Definition date:2021-10-22
Last modified:2024-09-27
Release date:2022-10-26
Identifier:(2~{R},3~{S})-3-methyl-4-methylidene-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2,3-dihydropyrrole-5-carboxylic acid
7TK
7TK
Name:(3S)-3-azanyl-4-oxidanylidene-4-pyrrolidin-1-yl-butanoic acid
Formula:C8 H14 N2 O3
SMILES:N[CH](CC(O)=O)C(=O)N1CCCC1
InChi:InChI=1S/C8H14N2O3/c9-6(5-7(11)12)8(13)10-3-1-2-4-10/h6H,1-5,9H2,(H,11,12)/t6-/m0/s1
Definition date:2021-10-25
Last modified:2024-09-27
Release date:2023-07-26
Identifier:(3~{S})-3-azanyl-4-oxidanylidene-4-pyrrolidin-1-yl-butanoic acid
7UV
7UV
Name:(3-{(E)-2-[2-chloro-4-(hydroxyboranyl)phenyl]ethenyl}phenyl)boronic acid
Formula:C14 H13 B2 Cl O3
SMILES:c1(BO)ccc(c(c1)Cl)[C@H]=[C@H]c2cc(ccc2)B(O)O
InChi:InChI=1S/C14H13B2ClO3/c17-14-9-12(15-18)7-6-11(14)5-4-10-2-1-3-13(8-10)16(19)20/h1-9,15,18-20H/b5-4+
Definition date:2016-12-06
Last modified:2024-09-27
Release date:2017-09-27
Identifier:(3-{(E)-2-[2-chloro-4-(hydroxyboranyl)phenyl]ethenyl}phenyl)boronic acid
7V2
7V2
Name:N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide
Formula:C27 H42 N4 O6
SMILES:CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)(C)C)C(=O)NC(CC1CCNC1=O)CO
InChi:InChI=1S/C27H42N4O6/c1-17(2)22(31-26(36)37-16-18-9-7-6-8-10-18)25(35)30-21(14-27(3,4)5)24(34)29-20(15-32)13-19-11-12-28-23(19)33/h6-10,17,19-22,32H,11-16H2,1-5H3,(H,28,33)(H,29,34)(H,30,35)(H,31,36)/t19-,20-,21-,22-/m0/s1
Definition date:2021-08-22
Last modified:2024-09-27
Release date:2022-07-20
Identifier:N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide
7V9
7V9
Name:~{S}-[2-[3-[[(2~{S})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] pyridine-3-carbothioate
Formula:C17 H26 N3 O8 P S
SMILES:CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c1cccnc1
InChi:InChI=1S/C17H26N3O8PS/c1-17(2,11-28-29(25,26)27)14(22)15(23)20-7-5-13(21)19-8-9-30-16(24)12-4-3-6-18-10-12/h3-4,6,10,14,22H,5,7-9,11H2,1-2H3,(H,19,21)(H,20,23)(H2,25,26,27)/t14-/m1/s1
Definition date:2017-01-19
Last modified:2024-09-27
Release date:2018-02-07
Identifier:~{S}-[2-[3-[[(2~{S})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] pyridine-3-carbothioate
7VB
7VB
Name:N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methylidene-L-norvalinamide
Formula:C26 H38 N4 O6
SMILES:CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC(=C)C)C(=O)NC(CC1CCNC1=O)CO
InChi:InChI=1S/C26H38N4O6/c1-16(2)12-21(24(33)28-20(14-31)13-19-10-11-27-23(19)32)29-25(34)22(17(3)4)30-26(35)36-15-18-8-6-5-7-9-18/h5-9,17,19-22,31H,1,10-15H2,2-4H3,(H,27,32)(H,28,33)(H,29,34)(H,30,35)/t19-,20-,21-,22-/m0/s1
Definition date:2021-08-23
Last modified:2024-09-27
Release date:2022-07-20
Identifier:N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methylidene-L-norvalinamide
7VI
7VI
Name:N-[(benzyloxy)carbonyl]-L-valyl-3-cyclopropyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
Formula:C26 H38 N4 O6
SMILES:CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC1CC1)C(=O)NC(CC1CCNC1=O)CO
InChi:InChI=1S/C26H38N4O6/c1-16(2)22(30-26(35)36-15-18-6-4-3-5-7-18)25(34)29-21(12-17-8-9-17)24(33)28-20(14-31)13-19-10-11-27-23(19)32/h3-7,16-17,19-22,31H,8-15H2,1-2H3,(H,27,32)(H,28,33)(H,29,34)(H,30,35)/t19-,20-,21-,22-/m0/s1
Definition date:2021-08-23
Last modified:2024-09-27
Release date:2022-07-20
Identifier:N-[(benzyloxy)carbonyl]-L-valyl-3-cyclopropyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
C9T
C9T
Name:(2~{R})-2-methyloctanoic acid
Formula:C9 H18 O2
SMILES:CCCCCC[CH](C)C(O)=O
InChi:InChI=1S/C9H18O2/c1-3-4-5-6-7-8(2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/t8-/m1/s1
Definition date:2017-11-23
Last modified:2024-09-27
Release date:2018-07-18
Identifier:(2~{R})-2-methyloctanoic acid
CA6
CA6
Name:[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,2-dimethyl-4-[[3-(4-methylsulfonylbutylamino)-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate
Formula:C24 H42 N7 O18 P3 S
SMILES:O=S(=O)(C)CCCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
InChi:InChI=1S/C24H42N7O18P3S/c1-24(2,19(34)22(35)27-8-6-15(32)26-7-4-5-9-53(3,43)44)11-46-52(41,42)49-51(39,40)45-10-14-18(48-50(36,37)38)17(33)23(47-14)31-13-30-16-20(25)28-12-29-21(16)31/h12-14,17-19,23,33-34H,4-11H2,1-3H3,(H,26,32)(H,27,35)(H,39,40)(H,41,42)(H2,25,28,29)(H2,36,37,38)/t14-,17-,18-,19+,23-/m1/s1
Definition date:2012-05-02
Last modified:2024-09-27
Release date:2012-10-12
Identifier:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[4-(methylsulfonyl)butyl]amino}-3-oxopropyl)amino]-4-oxobutyl dihydrogen diphosphate (non-preferred name)
CA8
CA8
Name:[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[4-(phenylsulfonyl)butylamino]propyl]amino]butyl] hydrogen phosphate
Formula:C29 H44 N7 O18 P3 S
SMILES:O=S(=O)(c1ccccc1)CCCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4OP(=O)(O)O
InChi:InChI=1S/C29H44N7O18P3S/c1-29(2,24(39)27(40)32-12-10-20(37)31-11-6-7-13-58(48,49)18-8-4-3-5-9-18)15-51-57(46,47)54-56(44,45)50-14-19-23(53-55(41,42)43)22(38)28(52-19)36-17-35-21-25(30)33-16-34-26(21)36/h3-5,8-9,16-17,19,22-24,28,38-39H,6-7,10-15H2,1-2H3,(H,31,37)(H,32,40)(H,44,45)(H,46,47)(H2,30,33,34)(H2,41,42,43)/t19-,22-,23-,24+,28-/m1/s1
Definition date:2012-05-23
Last modified:2024-09-27
Release date:2012-10-12
Identifier:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[4-(phenylsulfonyl)butyl]amino}propyl)amino]butyl dihydrogen diphosphate (non-preferred name)
CAB
CAB
Name:4,4-dihydroxy-5-oxo-L-norvaline
Formula:C5 H9 N O5
SMILES:O=CC(O)(O)CC(C(=O)O)N
InChi:InChI=1S/C5H9NO5/c6-3(4(8)9)1-5(10,11)2-7/h2-3,10-11H,1,6H2,(H,8,9)/t3-/m0/s1
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:4,4-dihydroxy-5-oxo-L-norvaline
CAC
CAC
Name:CACODYLATE ION
Formula:C2 H6 As O2
SMILES:[O-][As](=O)(C)C
InChi:InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)/p-1
Synonyms:dimethylarsinate
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:dimethylarsinate
CAF
CAF
Name:S-DIMETHYLARSINOYL-CYSTEINE
Formula:C5 H12 As N O3 S
SMILES:O=C(O)C(N)CS[As](=O)(C)C
InChi:InChI=1S/C5H12AsNO3S/c1-6(2,10)11-3-4(7)5(8)9/h4H,3,7H2,1-2H3,(H,8,9)/t4-/m0/s1
Synonyms:CYSTEIN-S-YL CACODYLATE
Definition date:2001-01-30
Last modified:2024-09-27
Identifier:S-(dimethylarsoryl)-L-cysteine
CAJ
CAJ
Name:ethyl 5-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]pentanoate
Formula:C26 H44 N7 O18 P3
SMILES:O=C(OCC)CCCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
InChi:InChI=1S/C26H44N7O18P3/c1-4-46-17(35)7-5-6-9-28-16(34)8-10-29-24(38)21(37)26(2,3)12-48-54(44,45)51-53(42,43)47-11-15-20(50-52(39,40)41)19(36)25(49-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,36-37H,4-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1
Definition date:2012-05-23
Last modified:2024-09-27
Release date:2012-10-12
Identifier:ethyl (3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3,5-diphosphaicosan-20-oate 3,5-dioxide (non-preferred name)
CAQ
CAQ
Name:CATECHOL
Formula:C6 H6 O2
SMILES:Oc1ccccc1O
InChi:InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
Synonyms:1,2-DIHYDROXYBENZENE
Definition date:1999-12-14
Last modified:2024-09-27
Identifier:benzene-1,2-diol
CAS
CAS
Name:S-(DIMETHYLARSENIC)CYSTEINE
Formula:C5 H12 As N O2 S
SMILES:O=C(O)C(N)CS[As](C)C
InChi:InChI=1S/C5H12AsNO2S/c1-6(2)10-3-4(7)5(8)9/h4H,3,7H2,1-2H3,(H,8,9)/t4-/m0/s1
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:S-(dimethylarsanyl)-L-cysteine
CAZ
CAZ
Name:ACYLATED CEFTAZIDIME
Formula:C17 H19 N5 O7 S2
SMILES:O=C(O)C(ON=C(/C(=O)NC(C=O)C1N=C(C(=C)CS1)C(=O)O)c2nc(sc2)N)(C)C
InChi:InChI=1S/C17H19N5O7S2/c1-7-5-30-13(21-10(7)14(25)26)8(4-23)19-12(24)11(9-6-31-16(18)20-9)22-29-17(2,3)15(27)28/h4,6,8,13H,1,5H2,2-3H3,(H2,18,20)(H,19,24)(H,25,26)(H,27,28)/b22-11-/t8-,13-/m1/s1
Definition date:2001-04-16
Last modified:2024-09-27
Identifier:(2R)-2-[(1R)-1-({(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetyl}amino)-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
CB4
CB4
Name:PINACOL[[2-AMINO-ALPHA-(1-CARBOXY-1-METHYLETHOXYIMINO)-4-THIAZOLEACETYL]AMINO]METHANEBORONATE
Formula:C10 H15 B N4 O6 S
SMILES:O=C(O)C(ON=C(c1nc(sc1)N)C(=O)NCB(O)O)(C)C
InChi:InChI=1S/C10H15BN4O6S/c1-10(2,8(17)18)21-15-6(5-3-22-9(12)14-5)7(16)13-4-11(19)20/h3,19-20H,4H2,1-2H3,(H2,12,14)(H,13,16)(H,17,18)/b15-6-
Definition date:2001-04-16
Last modified:2024-09-27
Identifier:(5Z)-5-(2-amino-1,3-thiazol-4-yl)-1,1-dihydroxy-8,8-dimethyl-4-oxo-7-oxa-3,6-diaza-1-boranon-5-en-9-oic acid
CB9
CB9
Name:(2R,4S)-2-[(1R)-1-{[(2S)-2-carboxy-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Formula:C17 H20 N2 O6 S
SMILES:O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)C(=O)O
InChi:InChI=1S/C17H20N2O6S/c1-17(2)12(16(24)25)19-14(26-17)10(8-20)18-13(21)11(15(22)23)9-6-4-3-5-7-9/h3-8,10-12,14,19H,1-2H3,(H,18,21)(H,22,23)(H,24,25)/t10-,11+,12+,14-/m1/s1
Synonyms:Bound form of Carbenicillin
Definition date:2010-10-12
Last modified:2024-09-27
Identifier:(2R,4S)-2-[(1R)-1-{[(2S)-2-carboxy-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CBU
CBU
Name:(1R,2R,3S,4S,5S,6S)-CYCLOHEXANE-1,2,3,4,5,6-HEXOL
Formula:C6 H12 O6
SMILES:OC1C(O)C(O)C(O)C(O)C1O
InChi:InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5+,6+/m0/s1
Definition date:2008-05-03
Last modified:2024-09-27
Identifier:(1R,2R,3S,4S,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol

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数据于2025-10-15公开中

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