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IRE
IRE
Name:Gefitinib
Formula:C22 H24 Cl F N4 O3
SMILES:Fc1ccc(cc1Cl)Nc1ncnc2cc(OC)c(cc12)OCCCN1CCOCC1
InChi:InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
Definition date:2006-05-25
Last modified:2024-03-19
Identifier:N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(morpholin-4-yl)propoxy]quinazolin-4-amine
P2Q
P2Q
Name:2-hydroxy-5-{[(1S,2E)-1-formyl-4-phenoxybut-2-en-1yl]amino}-L-tyrosine
Formula:C20 H22 N2 O6
SMILES:N[CH](Cc1cc(N[CH](C=O)C=CCOc2ccccc2)c(O)cc1O)C(O)=O
InChi:InChI=1S/C20H22N2O6/c21-16(20(26)27)9-13-10-17(19(25)11-18(13)24)22-14(12-23)5-4-8-28-15-6-2-1-3-7-15/h1-7,10-12,14,16,22,24-25H,8-9,21H2,(H,26,27)/b5-4+/t14-,16-/m0/s1
Synonyms:3-{[(1S,2E)-1-formyl-4-phenoxybut-2-en-1-yl]amino}-6-hydroxy-L-tyrosine
Definition date:2009-11-10
Last modified:2023-11-03
Identifier:(2S)-2-azanyl-3-[2,4-dihydroxy-5-[[(E,2S)-1-oxo-5-phenoxy-pent-3-en-2-yl]amino]phenyl]propanoic acid
XZA
XZA
Name:diazanecarboxylic acid
Formula:C H4 N2 O2
SMILES:NNC(O)=O
InChi:InChI=1S/CH4N2O2/c2-3-1(4)5/h3H,2H2,(H,4,5)
Definition date:2016-06-03
Last modified:2023-11-03
Release date:2017-06-28
Identifier:diazanecarboxylic acid
Y1V
Y1V
Name:(4R)-5-amino-L-leucine
Formula:C6 H14 N2 O2
SMILES:C(O)(=O)C(CC(CN)C)N
InChi:InChI=1S/C6H14N2O2/c1-4(3-7)2-5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/t4-,5+/m1/s1
Definition date:2021-01-27
Last modified:2023-11-03
Release date:2021-08-11
Identifier:(4R)-5-amino-L-leucine
ZSN
ZSN
Name:1-(2-amino-2-oxoethyl)hydrazinecarboxylic acid
Formula:C3 H7 N3 O3
SMILES:O=C(N)CN(N)C(=O)O
InChi:InChI=1S/C3H7N3O3/c4-2(7)1-6(5)3(8)9/h1,5H2,(H2,4,7)(H,8,9)
Synonyms:Aza-asparagine
Definition date:2012-06-01
Last modified:2023-11-03
Release date:2013-06-26
Identifier:1-(2-amino-2-oxoethyl)hydrazinecarboxylic acid
ZT1
ZT1
Name:N~6~-[(1-methyl-1H-imidazol-5-yl)methyl]-N~6~-propan-2-yl-L-lysine
Formula:C14 H26 N4 O2
SMILES:Cn1cncc1CN(CCCCC(N)C(=O)O)C(C)C
InChi:InChI=1S/C14H26N4O2/c1-11(2)18(9-12-8-16-10-17(12)3)7-5-4-6-13(15)14(19)20/h8,10-11,13H,4-7,9,15H2,1-3H3,(H,19,20)/t13-/m0/s1
Definition date:2021-05-28
Last modified:2023-11-03
Release date:2021-07-21
Identifier:N~6~-[(1-methyl-1H-imidazol-5-yl)methyl]-N~6~-propan-2-yl-L-lysine
QQ8
QQ8
Name:(4~{S})-4-azanyl-5-formamido-pentanamide
Formula:C6 H13 N3 O2
SMILES:N[CH](CCC(N)=O)CNC=O
InChi:InChI=1S/C6H13N3O2/c7-5(3-9-4-10)1-2-6(8)11/h4-5H,1-3,7H2,(H2,8,11)(H,9,10)/t5-/m0/s1
Definition date:2020-07-23
Last modified:2023-11-03
Release date:2021-06-09
Identifier:(4~{S})-4-azanyl-5-formamido-pentanamide
QQB
QQB
Name:~{N}-[(2~{S})-2-azanyl-3-naphthalen-1-yl-propyl]methanamide
Formula:C14 H16 N2 O
SMILES:N[CH](CNC=O)Cc1cccc2ccccc12
InChi:InChI=1S/C14H16N2O/c15-13(9-16-10-17)8-12-6-3-5-11-4-1-2-7-14(11)12/h1-7,10,13H,8-9,15H2,(H,16,17)/t13-/m0/s1
Definition date:2020-07-23
Last modified:2023-11-03
Release date:2021-06-09
Identifier:~{N}-[(2~{S})-2-azanyl-3-naphthalen-1-yl-propyl]methanamide
HD0
HD0
Name:(2S)-2-[(3S)-3-amino-2,5-dioxopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic acid
Formula:C10 H12 N4 O4
SMILES:O=C(O)C(N1C(=O)CC(C1=O)N)Cc2ncnc2
InChi:InChI=1S/C10H12N4O4/c11-6-2-8(15)14(9(6)16)7(10(17)18)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,17,18)/t6-,7-/m0/s1
Definition date:2010-11-01
Last modified:2023-11-03
Release date:2022-06-29
Identifier:(2S)-2-[(3S)-3-amino-2,5-dioxopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic acid
HSE
HSE
Name:L-HOMOSERINE
Formula:C4 H9 N O3
SMILES:O=C(O)C(N)CCO
InChi:InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
Definition date:2000-02-02
Last modified:2023-11-03
Identifier:L-homoserine
KY7
KY7
Name:{(4Z)-2-[(1S)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-nitrophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
Formula:C14 H14 N4 O6 S
SMILES:NC(CS)C1=N/C(C(N1CC(=O)O)=O)=Cc2cc(c(cc2)O)[N+](=O)[O-]
InChi:InChI=1S/C14H14N4O6S/c15-8(6-25)13-16-9(14(22)17(13)5-12(20)21)3-7-1-2-11(19)10(4-7)18(23)24/h1-4,8,19,25H,5-6,15H2,(H,20,21)/b9-3-/t8-/m1/s1
Synonyms:CHROMOPHORE (CYS-TYR-GLY)-3-NO2
Definition date:2019-01-23
Last modified:2023-11-03
Release date:2019-06-12
Identifier:{(4Z)-2-[(1S)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-nitrophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
HEA
HEA
Name:HEME-A
Formula:C49 H56 Fe N4 O6
SMILES:O=C(O)CCC1=C(C2=Cc4c(c(c3C=C5C(=C(C=6C=C7C(C=O)=C(C8=CC1=N2[Fe](n34)(N5=6)N78)CCC(=O)O)C)C(O)CCC=C(/C)CCC=C(/C)CCC=C(/C)C)C)/C=C)C
InChi:InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39
Definition date:1999-07-08
Last modified:2023-10-11
Identifier:[3,3'-{7-ethenyl-17-formyl-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-3,8,13-trimethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~}dipropanoato(2-)]iron
1FH
1FH
Name:12-PHENYLHEME
Formula:C40 H38 Fe N4 O4
SMILES:C[CH]1[CH](C=C)C2=Cc3n4[Fe++][N]5C(=CC6=NC(=Cc4c(CCC(O)=O)c3C)C(=C6C)CCC(O)=O)C(=C(C=C)C5=C(c7ccccc7)C1=N2)C
InChi:InChI=1S/C40H40N4O4.Fe/c1-7-26-24(6)39-38(25-12-10-9-11-13-25)40-27(8-2)21(3)32(43-40)18-30-22(4)28(14-16-36(45)46)34(41-30)20-35-29(15-17-37(47)48)23(5)31(42-35)19-33(26)44-39
Definition date:2004-05-06
Last modified:2023-09-23
PMR
PMR
Name:Protochlorophyllide
Formula:C35 H32 Mg N4 O5
SMILES:CCC1=C(C)C2=[N+]3C1=Cc4n5c6C(=C7C(=C(C)C8=[N+]7[Mg]35[N]9C(=C8)C(=C(C=C)C9=C2)C)CCC(O)=O)[CH](C(=O)OC)C(=O)c6c4C
InChi:InChI=1S/C35H34N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22
Definition date:2008-04-24
Last modified:2023-09-23
VER
VER
Name:IRON-OCTAETHYLPORPHYRIN
Formula:C30 H27 Fe N4 O3
SMILES:CC1=CC2=NC1=Cc3n4[Fe][N]5C(=CC6=NC(=[O+]c4c(C=C)c3C)C(=C6C=C)C)C(=C(CCC(O)=O)C5=C2)C
InChi:InChI=1S/C30H28N4O3.Fe/c1-7-20-18(6)29-34-27(20)14-24-17(5)22(9-10-28(35)36)26(32-24)12-19-11-15(3)23(31-19)13-25-16(4)21(8-2)30(33-25)37-29
Synonyms:VERDOHEME
Definition date:2004-07-28
Last modified:2023-09-23
BCL
BCL
Name:BACTERIOCHLOROPHYLL A
Formula:C55 H74 Mg N4 O6
SMILES:[Mg++].CC[CH]1[CH](C)C2=Cc3[n-]c(C=C4N=C([CH](CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)[CH]4C)C5=C6[N-]C(=CC1=N2)C(=C6C(=O)[CH]5C(=O)OC)C)c(C)c3C(C)=O
InChi:InChI=1S/C55H75N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3
Definition date:1999-07-08
Last modified:2023-09-23
XD2
XD2
Name:(2R)-2-[(1R)-1-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-2-oxoethyl]-5-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Formula:C18 H20 N6 O5 S2
SMILES:O=CC(NC(=O)C(O)c1ccccc1)C2SCC(=C(N2)C(=O)O)CSc3nnnn3C
InChi:InChI=1S/C18H20N6O5S2/c1-24-18(21-22-23-24)31-9-11-8-30-16(20-13(11)17(28)29)12(7-25)19-15(27)14(26)10-5-3-2-4-6-10/h2-7,12,14,16,20,26H,8-9H2,1H3,(H,19,27)(H,28,29)/t12-,14-,16-/m1/s1
Synonyms:Cefamandole, bound form
Definition date:2010-06-09
Last modified:2021-03-13
Identifier:(2R)-2-[(1R)-1-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-2-oxoethyl]-5-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
CZM
CZM
Name:'N,N'-BIS-(2-HYDROXY-3-METHYL-BENZYLIDENE)-BENZENE-1,2-DIAMINE'
Formula:C22 H20 N2 O2
SMILES:Oc3c(/C=N/c2ccccc2/N=C/c1cccc(c1O)C)cccc3C
InChi:InChI=1S/C22H20N2O2/c1-15-7-5-9-17(21(15)25)13-23-19-11-3-4-12-20(19)24-14-18-10-6-8-16(2)22(18)26/h3-14,25-26H,1-2H3/b23-13+,24-14+
Synonyms:3,3'-ME2-SALOPHEN
Definition date:2003-01-30
Last modified:2021-03-13
Identifier:2,2'-{benzene-1,2-diylbis[nitrilo(E)methylylidene]}bis(6-methylphenol)
YTT
YTT
Name:(3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione
Formula:C18 H18 N2 O4
SMILES:O=C1NC(C(=O)NC1Cc2ccc(O)cc2)Cc3ccc(O)cc3
InChi:InChI=1S/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)/t15-,16-/m0/s1
Synonyms:cyclo(tyrosyl-tyrosyl)
Definition date:2009-03-12
Last modified:2021-03-13
Identifier:(3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione
BFF
BFF
Name:3-[(4-bromo-2,6-difluorobenzyl)oxy]-5-{[(4-pyrrolidin-1-ylbutyl)carbamoyl]amino}isothiazole-4-carboxamide
Formula:C20 H24 Br F2 N5 O3 S
SMILES:NC(=O)c1c(NC(=O)NCCCCN2CCCC2)snc1OCc3c(F)cc(Br)cc3F
InChi:InChI=1S/C20H24BrF2N5O3S/c21-12-9-14(22)13(15(23)10-12)11-31-18-16(17(24)29)19(32-27-18)26-20(30)25-5-1-2-6-28-7-3-4-8-28/h9-10H,1-8,11H2,(H2,24,29)(H2,25,26,30)
Synonyms:3-(4-bromo-2,6-difluorobenzyloxy)-5-(3-(4-(pyrrolidin-1-yl)butyl)ureido)isothiazole-4-carboxamide
Definition date:2010-01-16
Last modified:2021-03-13
Identifier:3-[(4-bromo-2,6-difluoro-phenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
L4D
L4D
Name:{(S)-N-(2-{methyl[(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)-N-[(pyridin-2-yl-kappaN)methyl]glycinato-kappa~2~N,O}iron(2+)
Formula:C17 H21 Fe N4 O2
SMILES:O=C5O[Fe+2]346n1ccccc1CN6(CCN4(Cc2ccccn23)C)C5
InChi:InChI=1S/C17H22N4O2.Fe/c1-20(12-15-6-2-4-8-18-15)10-11-21(14-17(22)23)13-16-7-3-5-9-19-16
Synonyms:{N,N'-Bis(2-pyridylmethyl)-N-carboxymethyl-N'-methyl}iron(2+)
Definition date:2012-12-13
Last modified:2021-03-13
Release date:2013-04-17
Identifier:{(S)-N-(2-{methyl[(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)-N-[(pyridin-2-yl-kappaN)methyl]glycinato-kappa~2~N,O}iron(2+)
BY6
BY6
Name:[(2S,3R,4R,5S,6S)-2-[(3R,4R,5R,6R)-2-[(1R,2S)-2-[[6-amino-2-[(1S)-3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2S,3R,4R)-5-[[(2R,3S)-1-[2-[4-[4-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(3H-imidazol-4-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate
Formula:C60 H96 N20 O21 S2
SMILES:O=C(N)CC(NCC(C(=O)N)N)c1nc(N)c(c(n1)C(=O)NC(C(=O)NC(C)C(O)C(C(=O)NC(C(=O)NCCc2nc(cs2)c3nc(C(=O)NCCCNCCCCNCCCN)cs3)C(O)C)C)C(OC5OC(CO)C(O)C(O)C5OC4OC(CO)C(O)C(OC(=O)N)C4O)c6ncnc6)C
InChi:InChI=1S/C60H96N20O21S2/c1-25-38(77-51(80-49(25)64)30(17-36(63)84)72-18-29(62)50(65)90)55(94)79-40(46(31-19-69-24-73-31)99-59-48(44(88)42(86)34(20-81)98-59)100-58-45(89)47(101-60(66)96)43(87)35(21-82)97-58)56(95)74-27(3)41(85)26(2)52(91)78-39(28(4)83)54(93)71-16-9-37-75-33(23-102-37)57-76-32(22-103-57)53(92)70-15-8-14-68-12-6-5-11-67-13-7-10-61/h19,22-24,26-30,34-35,39-48,58-59,67-68,72,81-83,85-89H,5-18,20-21,61-62H2,1-4H3,(H2,63,84)(H2,65,90)(H2,66,96)(H,69,73)(H,70,92)(H,71,93)(H,74,95)(H,78,91)(H,79,94)(H2,64,77,80)/t26-,27+,28+,29-,30-,34-,35+,39-,40-,41-,42+,43+,44-,45-,46-,47-,48-,58+,59-/m0/s1
Synonyms:Bleomycin A6
Definition date:2008-02-13
Last modified:2021-03-01
Identifier:(2R,3S,4S,5R,6R)-2-{[(2R,3S,4S,5S,6S)-2-{[(1R,2S)-2-[({6-amino-2-[(1S)-3-amino-1-{[(2S)-2,3-diamino-3-oxopropyl]amino}-3-oxopropyl]-5-methylpyrimidin-4-yl}carbonyl)amino]-3-{[(1R,2S,3S)-4-{[(1S,2R)-1-{[2-(4-{[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]carbamoyl}-2,4'-bi-1,3-thiazol-2'-yl)ethyl]carbamoyl}-2-hydroxypropyl]amino}-2-hydroxy-1,3-dimethyl-4-oxobutyl]amino}-1-(1H-imidazol-4-yl)-3-oxopropyl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl carbamate (non-preferred name)
804
804
Name:6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[4'-(1,4,5,6-tetrahydropyrimidin-2-yl)biphenyl-4-yl]-1H-indole
Formula:C28 H27 N5
SMILES:N6=C(c1cc5c(cc1)cc(c4ccc(c3ccc(C2=NCCCN2)cc3)cc4)n5)NCCC6
InChi:InChI=1S/C28H27N5/c1-13-29-27(30-14-1)22-9-5-20(6-10-22)19-3-7-21(8-4-19)25-17-23-11-12-24(18-26(23)33-25)28-31-15-2-16-32-28/h3-12,17-18,33H,1-2,13-16H2,(H,29,30)(H,31,32)
Synonyms:DB1804
Definition date:2011-09-29
Last modified:2021-03-01
Release date:2012-09-07
Identifier:6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[4'-(1,4,5,6-tetrahydropyrimidin-2-yl)biphenyl-4-yl]-1H-indole
09N
09N
Name:(11Z,14Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide
Formula:C44 H83 N O9
SMILES:O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCCCC=C/CC=C/CCCCC
InChi:InChI=1S/C44H83NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-39(48)45-36(35-53-44-43(52)42(51)41(50)38(34-46)54-44)40(49)37(47)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,36-38,40-44,46-47,49-52H,3-10,12,14-16,19-35H2,1-2H3,(H,45,48)/b13-11-,18-17-/t36-,37+,38+,40-,41-,42-,43+,44-/m0/s1
Synonyms:C20:2-alpha-galactosylceramide
Definition date:2011-11-04
Last modified:2021-03-01
Identifier:(11Z,14Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide
CGO
CGO
Name:sodium 3,3'-(1E,1'E)-biphenyl-4,4'-diylbis(diazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate)
Formula:C32 H22 N6 Na2 O6 S2
SMILES:[Na+][O-]S(=O)(=O)c5cc(/N=N/c1ccc(cc1)c4ccc(/N=N/c3c(c2ccccc2c(c3)S(=O)(=O)[O-][Na+])N)cc4)c(N)c6c5cccc6
InChi:InChI=1S/C32H24N6O6S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34
Synonyms:congo red
Definition date:2011-04-21
Last modified:2021-03-01
Identifier:mu-{3,3'-[biphenyl-4,4'-diyldi(E)diazene-2,1-diyl]bis(4-aminonaphthalene-1-sulfonato-kappaO)(2-)}disodium

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数据于2024-05-15公开中

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