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A1H7O
A1H7O
Name:1-[2-[3-[(E)-2-(5-cyclopropyl-1,3-oxazol-2-yl)ethenyl]phenyl]-3-pyridin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one
Formula:C27 H25 N5 O2
SMILES:CCC(=O)N1Cc2nc(n(c2C1)c3ccncc3)c4cccc(C=Cc5oc(cn5)C6CC6)c4
InChi:InChI=1S/C27H25N5O2/c1-2-26(33)31-16-22-23(17-31)32(21-10-12-28-13-11-21)27(30-22)20-5-3-4-18(14-20)6-9-25-29-15-24(34-25)19-7-8-19/h3-6,9-15,19H,2,7-8,16-17H2,1H3/b9-6+
Definition date:2024-04-04
Last modified:2024-10-11
Release date:2024-10-16
Identifier:1-[2-[3-[(~{E})-2-(5-cyclopropyl-1,3-oxazol-2-yl)ethenyl]phenyl]-3-pyridin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one
YBR
YBR
Name:N-methyl-D-glutamic acid
Formula:C6 H11 N O4
SMILES:CNC(CCC(=O)O)C(=O)O
InChi:InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m1/s1
Definition date:2023-01-23
Last modified:2024-10-11
Release date:2024-10-16
Identifier:N-methyl-D-glutamic acid
A1AJA
A1AJA
Name:1-({(2P)-1-{(1R)-1-(2-bromophenyl)-3-[5-(methanesulfonamido)-2-methylanilino]-3-oxopropyl}-2-[3-(4-chlorophenoxy)phenyl]-1H-1,3-benzimidazol-6-yl}methyl)-N-methyl-D-prolinamide
Formula:C43 H42 Br Cl N6 O5 S
SMILES:CS(=O)(=O)Nc1cc(NC(=O)CC(c2ccccc2Br)n2c3cc(CN4CCCC4C(=O)NC)ccc3nc2c2cccc(Oc3ccc(Cl)cc3)c2)c(C)cc1
InChi:InChI=1S/C43H42BrClN6O5S/c1-27-13-17-31(49-57(3,54)55)24-37(27)47-41(52)25-39(34-10-4-5-11-35(34)44)51-40-22-28(26-50-21-7-12-38(50)43(53)46-2)14-20-36(40)48-42(51)29-8-6-9-33(23-29)56-32-18-15-30(45)16-19-32/h4-6,8-11,13-20,22-24,38-39,49H,7,12,21,25-26H2,1-3H3,(H,46,53)(H,47,52)
Definition date:2024-04-02
Last modified:2024-10-04
Release date:2024-10-09
Identifier:1-({(2P)-1-{(1R)-1-(2-bromophenyl)-3-[5-(methanesulfonamido)-2-methylanilino]-3-oxopropyl}-2-[3-(4-chlorophenoxy)phenyl]-1H-1,3-benzimidazol-6-yl}methyl)-N-methyl-D-prolinamide
W3T
W3T
Name:1-[(1~{S},5~{R})-3-[7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone
Formula:C35 H33 F3 N6 O3
SMILES:CC(=O)N1[CH]2CC[CH]1CN(C2)c3nc(OC[C]45CCCN4C[CH](F)C5)nc6c(F)c(ncc36)c7cc(O)cc8ccc(F)c(C#C)c78
InChi:InChI=1S/C35H33F3N6O3/c1-3-25-28(37)8-5-20-11-24(46)12-26(29(20)25)31-30(38)32-27(14-39-31)33(42-16-22-6-7-23(17-42)44(22)19(2)45)41-34(40-32)47-18-35-9-4-10-43(35)15-21(36)13-35/h1,5,8,11-12,14,21-23,46H,4,6-7,9-10,13,15-18H2,2H3/t21-,22-,23+,35+/m1/s1
Definition date:2023-09-19
Last modified:2024-10-02
Release date:2024-09-11
Identifier:1-[(1~{S},5~{R})-3-[7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone
SSH
SSH
Name:3-DEOXY-D-ARABINO-HEXONIC ACID
Formula:C6 H12 O6
SMILES:O=C(O)C(O)CC(O)C(O)CO
InChi:InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4-,5+/m0/s1
Synonyms:D-2-KETO-3-DEOXYGLUCONATE
Definition date:2004-07-17
Last modified:2024-09-27
Identifier:3-deoxy-D-arabino-hexonic acid
J0B
J0B
Name:1-[(3~{R})-3-(4-azanyl-3-iodanyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
Formula:C13 H17 I N6 O
SMILES:CCC(=O)N1CCC[CH](C1)n2nc(I)c3c(N)ncnc23
InChi:InChI=1S/C13H17IN6O/c1-2-9(21)19-5-3-4-8(6-19)20-13-10(11(14)18-20)12(15)16-7-17-13/h7-8H,2-6H2,1H3,(H2,15,16,17)/t8-/m1/s1
Definition date:2019-01-10
Last modified:2024-09-27
Release date:2019-05-22
Identifier:1-[(3~{R})-3-(4-azanyl-3-iodanyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
QS7
QS7
Name:N-[(3R,4S)-4-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl]amino}oxolan-3-yl]prop-2-enamide
Formula:C23 H23 Cl2 N5 O5
SMILES:c13nc(ncc1C=C(c2c(c(OC)cc(c2Cl)OC)Cl)C(N3C)=O)NC4C(COC4)NC(=O)[C@H]=C
InChi:InChI=1S/C23H23Cl2N5O5/c1-5-17(31)27-13-9-35-10-14(13)28-23-26-8-11-6-12(22(32)30(2)21(11)29-23)18-19(24)15(33-3)7-16(34-4)20(18)25/h5-8,13-14H,1,9-10H2,2-4H3,(H,27,31)(H,26,28,29)/t13-,14+/m0/s1
Definition date:2019-12-16
Last modified:2024-09-27
Release date:2020-03-25
Identifier:N-[(3R,4S)-4-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl]amino}oxolan-3-yl]prop-2-enamide
J0E
J0E
Name:1-[(3~{R})-3-[4-azanyl-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
Formula:C19 H22 N6 O2
SMILES:CCC(=O)N1CCC[CH](C1)n2nc(c3ccc(O)cc3)c4c(N)ncnc24
InChi:InChI=1S/C19H22N6O2/c1-2-15(27)24-9-3-4-13(10-24)25-19-16(18(20)21-11-22-19)17(23-25)12-5-7-14(26)8-6-12/h5-8,11,13,26H,2-4,9-10H2,1H3,(H2,20,21,22)/t13-/m1/s1
Definition date:2019-01-10
Last modified:2024-09-27
Release date:2019-05-22
Identifier:1-[(3~{R})-3-[4-azanyl-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
ORD
ORD
Name:D-ORNITHINE
Formula:C5 H12 N2 O2
SMILES:O=C(O)C(N)CCCN
InChi:InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1
Definition date:2010-09-08
Last modified:2024-09-27
Identifier:D-ornithine
ORX
ORX
Name:N~2~-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-D-ORNITHINE
Formula:C13 H22 N3 O7 P
SMILES:O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CCCN
InChi:InChI=1S/C13H22N3O7P/c1-8-12(17)10(6-16-11(13(18)19)3-2-4-14)9(5-15-8)7-23-24(20,21)22/h5,11,16-17H,2-4,6-7,14H2,1H3,(H,18,19)(H2,20,21,22)/t11-/m1/s1
Definition date:2003-02-10
Last modified:2024-09-27
Identifier:N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-D-ornithine
UFY
UFY
Name:N-[(1R)-1-borono-3-methylbutyl]-Nalpha-(pyrazine-2-carbonyl)-D-phenylalaninamide
Formula:C19 H25 B N4 O4
SMILES:c1cncc(n1)C(NC(Cc2ccccc2)C(=O)NC(CC(C)C)B(O)O)=O
InChi:InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17+/m1/s1
Definition date:2020-05-15
Last modified:2024-09-27
Release date:2021-04-14
Identifier:N-[(1R)-1-borono-3-methylbutyl]-Nalpha-(pyrazine-2-carbonyl)-D-phenylalaninamide
X2F
X2F
Name:2-deoxy-2-fluoro-alpha-D-xylopyranose
Formula:C5 H9 F O4
SMILES:FC1C(O)C(O)COC1O
InChi:InChI=1S/C5H9FO4/c6-3-4(8)2(7)1-10-5(3)9/h2-5,7-9H,1H2/t2-,3-,4+,5+/m1/s1
Synonyms:2-DEOXY-2-FLUORO XYLOPYRANOSE
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:2-deoxy-2-fluoro-alpha-D-xylopyranose
XYF
XYF
Name:5(R)-fluoro-beta-D-xylopyranose
Formula:C5 H8 F O5
SMILES:[O-]C1OC(F)C(O)C(O)C1O
InChi:InChI=1S/C5H8FO5/c6-4-2(8)1(7)3(9)5(10)11-4/h1-5,7-9H/q-1/t1-,2-,3+,4-,5?/m0/s1
Synonyms:5(R)-fluoro-beta-D-xylose
Definition date:2004-10-23
Last modified:2024-09-27
Identifier:(2R,3R,4R,5S,6R)-6-fluoro-3,4,5-trihydroxytetrahydro-2H-pyran-2-olate (non-preferred name)
YV7
YV7
Name:D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-4-fluoro-L-phenylalaninamide
Formula:C29 H37 F N4 O5
SMILES:Fc1ccc(cc1)CC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CC1CCNC1=O)CCC(=O)OCC
InChi:InChI=1S/C29H37FN4O5/c1-2-39-26(35)13-12-23(18-21-14-15-32-27(21)36)33-29(38)25(17-20-8-10-22(30)11-9-20)34-28(37)24(31)16-19-6-4-3-5-7-19/h3-11,21,23-25H,2,12-18,31H2,1H3,(H,32,36)(H,33,38)(H,34,37)/t21-,23+,24+,25-/m0/s1
Definition date:2021-04-01
Last modified:2024-09-27
Release date:2022-10-12
Identifier:D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-4-fluoro-L-phenylalaninamide
XYP
XYP
Name:beta-D-xylopyranose
Formula:C5 H10 O5
SMILES:OC1C(O)COC(O)C1O
InChi:InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m1/s1
Synonyms:beta-D-xylose
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:beta-D-xylopyranose
YVD
YVD
Name:4-fluoro-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-4-fluoro-L-phenylalaninamide
Formula:C29 H36 F2 N4 O5
SMILES:Fc1ccc(cc1)CC(N)C(=O)NC(Cc1ccc(F)cc1)C(=O)NC(CC1CCNC1=O)CCC(=O)OCC
InChi:InChI=1S/C29H36F2N4O5/c1-2-40-26(36)12-11-23(17-20-13-14-33-27(20)37)34-29(39)25(16-19-5-9-22(31)10-6-19)35-28(38)24(32)15-18-3-7-21(30)8-4-18/h3-10,20,23-25H,2,11-17,32H2,1H3,(H,33,37)(H,34,39)(H,35,38)/t20-,23+,24+,25-/m0/s1
Definition date:2021-04-01
Last modified:2024-09-27
Release date:2022-10-12
Identifier:4-fluoro-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-4-fluoro-L-phenylalaninamide
XYS
XYS
Name:alpha-D-xylopyranose
Formula:C5 H10 O5
SMILES:OC1C(O)COC(O)C1O
InChi:InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m1/s1
Synonyms:alpha-D-xylose
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:alpha-D-xylopyranose
YVG
YVG
Name:D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
Formula:C29 H38 N4 O5
SMILES:NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC1CCNC1=O)CCC(=O)OCC
InChi:InChI=1S/C29H38N4O5/c1-2-38-26(34)14-13-23(19-22-15-16-31-27(22)35)32-29(37)25(18-21-11-7-4-8-12-21)33-28(36)24(30)17-20-9-5-3-6-10-20/h3-12,22-25H,2,13-19,30H2,1H3,(H,31,35)(H,32,37)(H,33,36)/t22-,23+,24+,25-/m0/s1
Definition date:2021-04-01
Last modified:2024-09-27
Release date:2022-10-12
Identifier:D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
YVJ
YVJ
Name:4-fluoro-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
Formula:C29 H37 F N4 O5
SMILES:Fc1ccc(cc1)CC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC1CCNC1=O)CCC(=O)OCC
InChi:InChI=1S/C29H37FN4O5/c1-2-39-26(35)13-12-23(18-21-14-15-32-27(21)36)33-29(38)25(17-19-6-4-3-5-7-19)34-28(37)24(31)16-20-8-10-22(30)11-9-20/h3-11,21,23-25H,2,12-18,31H2,1H3,(H,32,36)(H,33,38)(H,34,37)/t21-,23+,24+,25-/m0/s1
Definition date:2021-04-01
Last modified:2024-09-27
Release date:2022-10-12
Identifier:4-fluoro-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
YVM
YVM
Name:4-fluoro-N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
Formula:C35 H43 F N4 O7
SMILES:Fc1ccc(cc1)CC(NC(=O)CCOCC#C)C(=O)NC(Cc1ccccc1)C(=O)NC(CC1CCNC1=O)CCC(=O)OCC
InChi:InChI=1S/C35H43FN4O7/c1-3-19-46-20-17-31(41)39-29(22-25-10-12-27(36)13-11-25)35(45)40-30(21-24-8-6-5-7-9-24)34(44)38-28(14-15-32(42)47-4-2)23-26-16-18-37-33(26)43/h1,5-13,26,28-30H,4,14-23H2,2H3,(H,37,43)(H,38,44)(H,39,41)(H,40,45)/t26-,28+,29+,30-/m0/s1
Definition date:2021-04-01
Last modified:2024-09-27
Release date:2022-10-12
Identifier:4-fluoro-N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
YVP
YVP
Name:N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-[(3S)-6-carbamimidamido-2-oxohexan-3-yl]-L-phenylalaninamide
Formula:C31 H40 N6 O5
SMILES:CC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)CCOCC#C)Cc1ccccc1
InChi:InChI=1S/C31H40N6O5/c1-3-18-42-19-16-28(39)35-26(20-23-11-6-4-7-12-23)29(40)37-27(21-24-13-8-5-9-14-24)30(41)36-25(22(2)38)15-10-17-34-31(32)33/h1,4-9,11-14,25-27H,10,15-21H2,2H3,(H,35,39)(H,36,41)(H,37,40)(H4,32,33,34)/t25-,26+,27-/m0/s1
Definition date:2021-04-01
Last modified:2024-09-27
Release date:2022-10-12
Identifier:N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-[(3S)-6-carbamimidamido-2-oxohexan-3-yl]-L-phenylalaninamide
SUU
SUU
Name:(E)-3-(3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl)-2-cyanoacrylamide bound form
Formula:C16 H13 N5 O
SMILES:NC(=O)C(C#N)Cc1cccc(c1)c1ncnc2[NH]ccc12
InChi:InChI=1S/C16H13N5O/c17-8-12(15(18)22)7-10-2-1-3-11(6-10)14-13-4-5-19-16(13)21-9-20-14/h1-6,9,12H,7H2,(H2,18,22)(H,19,20,21)/t12-/m0/s1
Definition date:2022-07-11
Last modified:2024-09-27
Release date:2022-08-31
Identifier:(2S)-2-cyano-3-[(3M)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propanamide
YVV
YVV
Name:N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
Formula:C35 H44 N4 O7
SMILES:C#CCOCCC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC1CCNC1=O)CCC(=O)OCC
InChi:InChI=1S/C35H44N4O7/c1-3-20-45-21-18-31(40)38-29(22-25-11-7-5-8-12-25)35(44)39-30(23-26-13-9-6-10-14-26)34(43)37-28(15-16-32(41)46-4-2)24-27-17-19-36-33(27)42/h1,5-14,27-30H,4,15-24H2,2H3,(H,36,42)(H,37,43)(H,38,40)(H,39,44)/t27-,28+,29+,30-/m0/s1
Definition date:2021-04-01
Last modified:2024-09-27
Release date:2022-10-12
Identifier:N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
BTI
BTI
Name:5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)PENTANAL
Formula:C10 H16 N2 O2 S
SMILES:O=C1NC2C(SCC2N1)CCCCC=O
InChi:InChI=1S/C10H16N2O2S/c13-5-3-1-2-4-8-9-7(6-15-8)11-10(14)12-9/h5,7-9H,1-4,6H2,(H2,11,12,14)/t7-,8-,9-/m0/s1
Definition date:2005-03-25
Last modified:2024-09-27
Identifier:5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanal
YVY
YVY
Name:N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-L-phenylalaninamide
Formula:C31 H39 N5 O6
SMILES:CC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)CCOCC#C)Cc1ccccc1
InChi:InChI=1S/C31H39N5O6/c1-3-18-42-19-16-28(38)34-26(20-23-11-6-4-7-12-23)29(39)36-27(21-24-13-8-5-9-14-24)30(40)35-25(22(2)37)15-10-17-33-31(32)41/h1,4-9,11-14,25-27H,10,15-21H2,2H3,(H,34,38)(H,35,40)(H,36,39)(H3,32,33,41)/t25-,26+,27-/m0/s1
Definition date:2021-04-01
Last modified:2024-09-27
Release date:2022-10-12
Identifier:N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-L-phenylalaninamide

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數據於2024-10-16公開中

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