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NCB
NCB
Name:N-CARBAMOYL-ALANINE
Formula:C4 H8 N2 O3
SMILES:O=C(O)C(NC(=O)N)C
InChi:InChI=1S/C4H8N2O3/c1-2(3(7)8)6-4(5)9/h2H,1H3,(H,7,8)(H3,5,6,9)/t2-/m1/s1
Definition date:1999-10-10
Last modified:2024-09-27
Identifier:N-carbamoyl-D-alanine
T1O
T1O
Name:5-[(3aS,4R,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-(2-oxopropyl)pentanamide
Formula:C13 H21 N3 O3 S
SMILES:O=C2NC1C(SCC1N2)CCCCC(=O)NCC(=O)C
InChi:InChI=1S/C13H21N3O3S/c1-8(17)6-14-11(18)5-3-2-4-10-12-9(7-20-10)15-13(19)16-12/h9-10,12H,2-7H2,1H3,(H,14,18)(H2,15,16,19)/t9-,10+,12-/m0/s1
Definition date:2017-07-08
Last modified:2024-09-27
Release date:2018-07-11
Identifier:5-[(3aS,4R,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-(2-oxopropyl)pentanamide
R1A
R1A
Name:3-{[(2,2,5,5-TETRAMETHYL-1-OXO-2,5-DIHYDRO-1H-PYRROLIUM-3-YL)METHYL]DISULFANYL}-D-ALANINE
Formula:C12 H21 N2 O3 S2
SMILES:O=C(O)C(N)CSSCC1=CC([N+](=O)C1(C)C)(C)C
InChi:InChI=1S/C12H20N2O3S2/c1-11(2)5-8(12(3,4)14(11)17)6-18-19-7-9(13)10(15)16/h5,9H,6-7,13H2,1-4H3/p+1/t9-/m0/s1
Synonyms:S-(THIOMETHYL-3-[2,2,5,5-TETRAMETHYL PYRROLINE-1-OXYL]) CYSTEINE
Definition date:2005-06-03
Last modified:2024-09-27
Identifier:3-{[(2,2,5,5-tetramethyl-1-oxo-2,5-dihydro-1H-pyrrolium-3-yl)methyl]disulfanyl}-L-alanine
P07
P07
Name:1,8-DIETHYL-1,8-DIHYDRODIBENZO[3,4:7,8][1,2,3]TRIAZOLO[4',5':5,6]CYCLOOCTA[1,2-D][1,2,3]TRIAZOLE
Formula:C20 H18 N6
SMILES:n1nn(c4c1c5c(c2c(nnn2CC)c3ccccc34)cccc5)CC
InChi:InChI=1S/C20H18N6/c1-3-25-19-15-11-7-5-9-13(15)18-20(26(4-2)24-22-18)16-12-8-6-10-14(16)17(19)21-23-25/h5-12H,3-4H2,1-2H3/b17-14+,18-13+,19-15+,20-16+
Definition date:2015-01-22
Last modified:2024-09-27
Release date:2016-01-27
Identifier:1,8-diethyl-1,8-dihydrodibenzo[3,4:7,8][1,2,3]triazolo[4',5':5,6]cycloocta[1,2-d][1,2,3]triazole (non-preferred name)
R1L
R1L
Name:(2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
Formula:C36 H40 F N9 O3
SMILES:c2(cc(Oc1ccccc1)ccc2c3c7c(n(n3)C4CCCN(C4)C(C(C#N)=[C@H]C(C)(C)N5CCN(CC5)C6COC6)=O)ncnc7N)F
InChi:InChI=1S/C36H40FN9O3/c1-36(2,45-15-13-43(14-16-45)26-21-48-22-26)18-24(19-38)35(47)44-12-6-7-25(20-44)46-34-31(33(39)40-23-41-34)32(42-46)29-11-10-28(17-30(29)37)49-27-8-4-3-5-9-27/h3-5,8-11,17-18,23,25-26H,6-7,12-16,20-22H2,1-2H3,(H2,39,40,41)/b24-18+/t25-/m1/s1
Synonyms:Rilzabrutinib
Definition date:2020-12-23
Last modified:2024-09-27
Release date:2022-06-29
Identifier:(2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
R1O
R1O
Name:N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-D-lysine
Formula:C14 H24 N3 O7 P
SMILES:Oc1c(CNC(CCCCN)C(=O)O)c(cnc1C)COP(=O)(O)O
InChi:InChI=1S/C14H24N3O7P/c1-9-13(18)11(10(6-16-9)8-24-25(21,22)23)7-17-12(14(19)20)4-2-3-5-15/h6,12,17-18H,2-5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/t12-/m1/s1
Definition date:2022-06-15
Last modified:2024-09-27
Release date:2022-11-16
Identifier:N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-D-lysine
T29
T29
Name:TRI166 (BIFUNCTIONAL BORONATE INHIBITOR)
Formula:C22 H34 B N5 O5 S
SMILES:O=C(NC(B(O)O)CCCSC(=[N@H])N)C2N(C(=O)C(NC(=O)CC)Cc1ccccc1)CCC2
InChi:InChI=1S/C22H34BN5O5S/c1-2-19(29)26-16(14-15-8-4-3-5-9-15)21(31)28-12-6-10-17(28)20(30)27-18(23(32)33)11-7-13-34-22(24)25/h3-5,8-9,16-18,32-33H,2,6-7,10-14H2,1H3,(H3,24,25)(H,26,29)(H,27,30)/t16-,17+,18+/m1/s1
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:N-propanoyl-D-phenylalanyl-N-[(1R)-4-(carbamimidoylsulfanyl)-1-(dihydroxyboranyl)butyl]-L-prolinamide
YPC
YPC
Name:S-[(2S)-3-(hexadecanoyloxy)-2-(tridecanoyloxy)propyl]-N-pentadecanoyl-D-cysteine
Formula:C50 H95 N O7 S
SMILES:O=C(OC(CSCC(NC(=O)CCCCCCCCCCCCCC)C(=O)O)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCC
InChi:InChI=1S/C50H95NO7S/c1-4-7-10-13-16-19-22-24-26-29-31-34-37-40-48(53)57-42-45(58-49(54)41-38-35-32-28-21-18-15-12-9-6-3)43-59-44-46(50(55)56)51-47(52)39-36-33-30-27-25-23-20-17-14-11-8-5-2/h45-46H,4-44H2,1-3H3,(H,51,52)(H,55,56)/t45-,46+/m0/s1
Definition date:2021-04-09
Last modified:2024-09-27
Release date:2021-08-11
Identifier:S-[(2S)-3-(hexadecanoyloxy)-2-(tridecanoyloxy)propyl]-N-pentadecanoyl-D-cysteine
ZSL
ZSL
Name:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(3aR,5R,6R,6aR)-6-hydroxytetrahydro-2H-furo[2,3-d][1,3]oxathiol-5-yl]methyl dihydrogen diphosphate (non-preferred name)
Formula:C16 H23 N5 O13 P2 S
SMILES:Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3SCOC3C2O)C(O)C1O
InChi:InChI=1S/C16H23N5O13P2S/c17-13-8-14(19-3-18-13)21(4-20-8)15-11(24)9(22)6(32-15)1-30-35(25,26)34-36(27,28)31-2-7-10(23)12-16(33-7)37-5-29-12/h3-4,6-7,9-12,15-16,22-24H,1-2,5H2,(H,25,26)(H,27,28)(H2,17,18,19)/t6-,7-,9-,10-,11-,12-,15-,16-/m1/s1
Definition date:2023-03-29
Last modified:2024-09-27
Release date:2023-04-05
Identifier:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(3aR,5R,6R,6aR)-6-hydroxytetrahydro-2H-furo[2,3-d][1,3]oxathiol-5-yl]methyl dihydrogen diphosphate (non-preferred name)
V35
V35
Name:D-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ETHANE BORONIC ACID
Formula:C10 H14 B Cl N O4
SMILES:Clc1ccc(cc1)CC(NC(=O)C)[B-](O)(O)O
InChi:InChI=1S/C10H14BClNO4/c1-7(14)13-10(11(15,16)17)6-8-2-4-9(12)5-3-8/h2-5,10,15-17H,6H2,1H3,(H,13,14)/q-1/t10-/m1/s1
Synonyms:D-PARA-CHLORO-1-ACETAMIDO BORONIC ACID
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:[(1S)-1-(acetylamino)-2-(4-chlorophenyl)ethyl](trihydroxy)borate(1-)
NDG
NDG
Name:2-acetamido-2-deoxy-alpha-D-glucopyranose
Formula:C8 H15 N O6
SMILES:O=C(NC1C(O)C(O)C(OC1O)CO)C
InChi:InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1
Synonyms:N-acetyl-alpha-D-glucosamine
Definition date:2002-07-02
Last modified:2024-09-27
Identifier:2-(acetylamino)-2-deoxy-alpha-D-glucopyranose
ZAE
ZAE
Name:N-methyl-D-phenylalanine
Formula:C10 H13 N O2
SMILES:O=C(O)C(NC)Cc1ccccc1
InChi:InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m1/s1
Definition date:2009-02-06
Last modified:2024-09-27
Identifier:N-methyl-D-phenylalanine
ZAL
ZAL
Name:3-cyclohexyl-D-alanine
Formula:C9 H17 N O2
SMILES:O=C(O)C(N)CC1CCCCC1
InChi:InChI=1S/C9H17NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h7-8H,1-6,10H2,(H,11,12)/t8-/m1/s1
Definition date:2009-01-26
Last modified:2024-09-27
Identifier:3-cyclohexyl-D-alanine
ZTG
ZTG
Name:(betaR)-3-chloro-beta-{[tri(propan-2-yl)silyl]oxy}-D-tyrosine
Formula:C18 H30 Cl N O4 Si
SMILES:Oc1ccc(cc1Cl)C(O[Si](C(C)C)(C(C)C)C(C)C)C(N)C(=O)O
InChi:InChI=1S/C18H30ClNO4Si/c1-10(2)25(11(3)4,12(5)6)24-17(16(20)18(22)23)13-7-8-15(21)14(19)9-13/h7-12,16-17,21H,20H2,1-6H3,(H,22,23)/t16-,17-/m1/s1
Definition date:2023-03-30
Last modified:2024-09-27
Release date:2023-06-21
Identifier:(betaR)-3-chloro-beta-{[tri(propan-2-yl)silyl]oxy}-D-tyrosine
V3M
V3M
Name:2-deoxy-2-fluoro-alpha-D-arabinofuranose
Formula:C5 H9 F O4
SMILES:OC1OC(CO)C(C1F)O
InChi:InChI=1S/C5H9FO4/c6-3-4(8)2(1-7)10-5(3)9/h2-5,7-9H,1H2/t2-,3+,4-,5+/m1/s1
Definition date:2020-06-20
Last modified:2024-09-27
Release date:2020-07-01
Identifier:2-deoxy-2-fluoro-alpha-D-arabinofuranose
OMZ
OMZ
Name:(betaR)-3-CHLORO-BETA-HYDROXY-D-TYROSINE
Formula:C9 H10 Cl N O4
SMILES:Clc1cc(ccc1O)C(O)C(C(=O)O)N
InChi:InChI=1S/C9H10ClNO4/c10-5-3-4(1-2-6(5)12)8(13)7(11)9(14)15/h1-3,7-8,12-13H,11H2,(H,14,15)/t7-,8-/m1/s1
Definition date:2010-08-06
Last modified:2024-09-27
Identifier:(betaR)-3-chloro-beta-hydroxy-D-tyrosine
SA2
SA2
Name:(3R)-4-[(4-CARBOXYBUTANOYL)OXY]-N-[(1E)-3-OXOPROP-1-EN-1-YL]-3-SULFINO-D-VALINE
Formula:C13 H19 N O9 S
SMILES:O=C(OCC(S(=O)O)(C(C(=O)O)NC=CC=O)C)CCCC(=O)O
InChi:InChI=1S/C13H19NO9S/c1-13(24(21)22,11(12(19)20)14-6-3-7-15)8-23-10(18)5-2-4-9(16)17/h3,6-7,11,14H,2,4-5,8H2,1H3,(H,16,17)(H,19,20)(H,21,22)/b6-3+/t11-,13-/m0/s1
Synonyms:4-AZA-5-CARBOXY-6-SULFENATE-6-METHYL-8-OXA-9-OXO-TRIS-2-TRANS-DECENEDIOIC ACID
Definition date:2006-06-09
Last modified:2024-09-27
Identifier:(3R)-4-[(4-carboxybutanoyl)oxy]-N-[(1E)-3-oxoprop-1-en-1-yl]-3-sulfino-D-valine
ZUK
ZUK
Name:5-pyrimidin-2-yl-D-norvaline
Formula:C9 H13 N3 O2
SMILES:O=C(O)C(N)CCCc1ncccn1
InChi:InChI=1S/C9H13N3O2/c10-7(9(13)14)3-1-4-8-11-5-2-6-12-8/h2,5-7H,1,3-4,10H2,(H,13,14)/t7-/m1/s1
Definition date:2009-07-31
Last modified:2024-09-27
Identifier:5-pyrimidin-2-yl-D-norvaline
ZDC
ZDC
Name:3,7-anhydro-2,8-dideoxy-L-glycero-D-gluco-octonic acid
Formula:C8 H14 O6
SMILES:O=C(O)CC1OC(C(O)C(O)C1O)C
InChi:InChI=1S/C8H14O6/c1-3-6(11)8(13)7(12)4(14-3)2-5(9)10/h3-4,6-8,11-13H,2H2,1H3,(H,9,10)/t3-,4-,6+,7+,8+/m0/s1
Definition date:2012-12-17
Last modified:2024-09-27
Release date:2016-02-10
Identifier:3,7-anhydro-2,8-dideoxy-L-glycero-D-gluco-octonic acid
WY2
WY2
Name:(6,7-DIHYDRO-5H-CYCLOPENTA[D]IMIDAZO[2,1-B]THIAZOL-2-YL]-4,7-DIHYDRO[1,4]THIAZEPINE-3,6-DICARBOXYLIC ACID
Formula:C15 H13 N3 O4 S2
SMILES:O=C(O)C1=NC=C(C(=O)O)C(SC1)c2nc3sc4c(n3c2)CCC4
InChi:InChI=1S/C15H13N3O4S2/c19-13(20)7-4-16-9(14(21)22)6-23-12(7)8-5-18-10-2-1-3-11(10)24-15(18)17-8/h4-5,12H,1-3,6H2,(H,19,20)(H,21,22)/t12-/m1/s1
Definition date:2003-08-21
Last modified:2024-09-27
Identifier:(7R)-7-(6,7-dihydro-5H-cyclopenta[d]imidazo[2,1-b][1,3]thiazol-2-yl)-2,7-dihydro-1,4-thiazepine-3,6-dicarboxylic acid
YS7
YS7
Name:(1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2,3,4,6-tetradeoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-alpha-D-erythro-hexopyranoside
Formula:C27 H49 N6 O12 P
SMILES:O=P(O)(O)OCc1cnc(C)c(O)c1CNCC1CCC(N)C(O1)OC1C(O)C(OC2OCC(C)(O)C(NC)C2O)C(N)CC1N
InChi:InChI=1S/C27H49N6O12P/c1-12-19(34)15(13(7-33-12)10-42-46(38,39)40)9-32-8-14-4-5-16(28)25(43-14)44-22-17(29)6-18(30)23(20(22)35)45-26-21(36)24(31-3)27(2,37)11-41-26/h7,14,16-18,20-26,31-32,34-37H,4-6,8-11,28-30H2,1-3H3,(H2,38,39,40)/t14-,16+,17-,18+,20-,21+,22+,23-,24+,25+,26+,27-/m0/s1
Definition date:2021-03-30
Last modified:2024-09-27
Release date:2021-09-22
Identifier:(1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2,3,4,6-tetradeoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-alpha-D-erythro-hexopyranoside
SBD
SBD
Name:D-NAPHTHYL-1-ACETAMIDO BORONIC ACID ALANINE
Formula:C17 H22 B N2 O6
SMILES:O=C(O)C(N)CO[B-](O)(O)C(NC(=O)C)Cc2cccc1ccccc12
InChi:InChI=1S/C17H22BN2O6/c1-11(21)20-16(18(24,25)26-10-15(19)17(22)23)9-13-7-4-6-12-5-2-3-8-14(12)13/h2-8,15-16,24-25H,9-10,19H2,1H3,(H,20,21)(H,22,23)/q-1/t15-,16+/m0/s1
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:[(1S)-1-(acetylamino)-2-naphthalen-1-ylethyl](dihydroxy)(L-serinato-kappaO~3~)borate(1-)
Z
Z
Name:1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)PYRIMIDIN-2(1H)-ONE
Formula:C9 H13 N2 O7 P
SMILES:O=C1N=CC=CN1C2OC(C(O)C2)COP(=O)(O)O
InChi:InChI=1S/C9H13N2O7P/c12-6-4-8(11-3-1-2-10-9(11)13)18-7(6)5-17-19(14,15)16/h1-3,6-8,12H,4-5H2,(H2,14,15,16)/t6-,7+,8+/m0/s1
Synonyms:2'-DEOXYZEBULARINE-5'-MONOPHOSPHATE
Definition date:2002-09-09
Last modified:2024-09-27
Identifier:1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)pyrimidin-2(1H)-one
P5P
P5P
Name:PURINE RIBOSIDE-5'-MONOPHOSPHATE
Formula:C10 H13 N4 O7 P
SMILES:O=P(O)(O)OCC3OC(n2cnc1cncnc12)C(O)C3O
InChi:InChI=1S/C10H13N4O7P/c15-7-6(2-20-22(17,18)19)21-10(8(7)16)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-16H,2H2,(H2,17,18,19)/t6-,7-,8-,10-/m1/s1
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purine
AWX
AWX
Name:N-({4-[4-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-7-oxo-6,7-dihydro-2H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl}methyl)prop-2-enamide
Formula:C25 H22 N6 O3
SMILES:C=[C@H]C(=O)NCc1ccc(cc1)n4c(c2oc3c(c2C)cc(C)cc3)c5c(n4)C(NN=C5N)=O
InChi:InChI=1S/C25H22N6O3/c1-4-19(32)27-12-15-6-8-16(9-7-15)31-22(20-21(30-31)25(33)29-28-24(20)26)23-14(3)17-11-13(2)5-10-18(17)34-23/h4-11H,1,12H2,2-3H3,(H2,26,28)(H,27,32)(H,29,33)
Definition date:2018-12-04
Last modified:2024-09-27
Release date:2019-10-23
Identifier:N-({4-[4-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-7-oxo-6,7-dihydro-2H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl}methyl)prop-2-enamide

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數據於2024-10-16公開中

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