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VHV
VHV
表記:N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
組成式:C26 H40 N4 O6
SMILES:c1ccc(cc1)COC(NC(C(C)C)C(=O)NC(C(NC(CO)CC2C(=O)NCC2)=O)CC(C)C)=O
InChi:InChI=1S/C26H40N4O6/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/h5-9,16-17,19-22,31H,10-15H2,1-4H3,(H,27,32)(H,28,33)(H,29,34)(H,30,35)/t19-,20-,21-,22-/m0/s1
定義日:2020-08-13
最終更新日:2020-12-18
公開日:2020-12-23
識別子（ID）:N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
QNQ
QNQ
表記:4-methylcatechol cysteine
組成式:C10 H13 N O4 S
SMILES:Cc1ccc(O)c(O)c1SC[CH](N)C(O)=O
InChi:InChI=1S/C10H13NO4S/c1-5-2-3-7(12)8(13)9(5)16-4-6(11)10(14)15/h2-3,6,12-13H,4,11H2,1H3,(H,14,15)/t6-/m0/s1
定義日:2020-07-08
最終更新日:2020-12-18
公開日:2020-12-23
識別子（ID）:(2~{R})-2-azanyl-3-[6-methyl-2,3-bis(oxidanyl)phenyl]sulfanyl-propanoic acid
QNT
QNT
表記:3,6-dimethylcatechol cysteine
組成式:C11 H15 N O4 S
SMILES:Cc1cc(SC[CH](N)C(O)=O)c(C)c(O)c1O
InChi:InChI=1S/C11H15NO4S/c1-5-3-8(6(2)10(14)9(5)13)17-4-7(12)11(15)16/h3,7,13-14H,4,12H2,1-2H3,(H,15,16)/t7-/m0/s1
定義日:2020-07-08
最終更新日:2020-12-18
公開日:2020-12-23
識別子（ID）:(2~{R})-2-azanyl-3-[2,5-dimethyl-3,4-bis(oxidanyl)phenyl]sulfanyl-propanoic acid
QNW
QNW
表記:3-methylcatechol cysteine
組成式:C10 H13 N O4 S
SMILES:Cc1ccc(SC[CH](N)C(O)=O)c(O)c1O
InChi:InChI=1S/C10H13NO4S/c1-5-2-3-7(9(13)8(5)12)16-4-6(11)10(14)15/h2-3,6,12-13H,4,11H2,1H3,(H,14,15)/t6-/m0/s1
定義日:2020-07-08
最終更新日:2020-12-18
公開日:2020-12-23
識別子（ID）:(2~{R})-2-azanyl-3-[4-methyl-2,3-bis(oxidanyl)phenyl]sulfanyl-propanoic acid
QO2
QO2
表記:4,5-dimethylcatechol cysteine
組成式:C11 H15 N O4 S
SMILES:Cc1cc(O)c(O)c(SC[CH](N)C(O)=O)c1C
InChi:InChI=1S/C11H15NO4S/c1-5-3-8(13)9(14)10(6(5)2)17-4-7(12)11(15)16/h3,7,13-14H,4,12H2,1-2H3,(H,15,16)/t7-/m0/s1
定義日:2020-07-08
最終更新日:2020-12-18
公開日:2020-12-23
識別子（ID）:(2~{R})-2-azanyl-3-[2,3-dimethyl-5,6-bis(oxidanyl)phenyl]sulfanyl-propanoic acid
QO5
QO5
表記:3,5-dimethylcatechol cysteine
組成式:C11 H15 N O4 S
SMILES:Cc1cc(C)c(SC[CH](N)C(O)=O)c(O)c1O
InChi:InChI=1S/C11H15NO4S/c1-5-3-6(2)10(9(14)8(5)13)17-4-7(12)11(15)16/h3,7,13-14H,4,12H2,1-2H3,(H,15,16)/t7-/m0/s1
定義日:2020-07-08
最終更新日:2020-12-18
公開日:2020-12-23
識別子（ID）:(2~{R})-2-azanyl-3-[4,6-dimethyl-2,3-bis(oxidanyl)phenyl]sulfanyl-propanoic acid
EY0
EY0
表記:3-methyl-5-[[(4~{R})-4-methyl-4-oxidanyl-1,2-oxazolidin-2-yl]carbonyl]-6-[[5-methyl-3-(trifluoromethyl)-1~{H}-pyrazol-4-yl]methyl]-1-propan-2-yl-thieno[2,3-d]pyrimidine-2,4-dione
組成式:C21 H24 F3 N5 O5 S
SMILES:CC(C)N1C(=O)N(C)C(=O)c2c1sc(Cc3c(C)[nH]nc3C(F)(F)F)c2C(=O)N4C[C](C)(O)CO4
InChi:InChI=1S/C21H24F3N5O5S/c1-9(2)29-18-14(16(30)27(5)19(29)32)13(17(31)28-7-20(4,33)8-34-28)12(35-18)6-11-10(3)25-26-15(11)21(22,23)24/h9,33H,6-8H2,1-5H3,(H,25,26)/t20-/m1/s1
定義日:2020-02-18
最終更新日:2020-12-18
公開日:2020-12-23
識別子（ID）:3-methyl-5-[[(4~{R})-4-methyl-4-oxidanyl-1,2-oxazolidin-2-yl]carbonyl]-6-[[5-methyl-3-(trifluoromethyl)-1~{H}-pyrazol-4-yl]methyl]-1-propan-2-yl-thieno[2,3-d]pyrimidine-2,4-dione
NEK
NEK
表記:3-[(~{E})-(4-hydroxyphenyl)methylideneamino]oxypropanoic acid
組成式:C10 H11 N O4
SMILES:OC(=O)CCON=Cc1ccc(O)cc1
InChi:InChI=1S/C10H11NO4/c12-9-3-1-8(2-4-9)7-11-15-6-5-10(13)14/h1-4,7,12H,5-6H2,(H,13,14)/b11-7+
定義日:2019-11-26
最終更新日:2020-12-11
公開日:2020-12-16
識別子（ID）:3-[(~{E})-(4-hydroxyphenyl)methylideneamino]oxypropanoic acid
RYE
RYE
表記:hydrolyzed ceftazidime
組成式:C22 H25 N6 O8 S2
SMILES:CC(C)(ON=C(C(=O)N[CH]([CH]1NC(=C(CS1)C[n+]2ccccc2)C(O)=O)C(O)=O)c3csc(N)n3)C(O)=O
InChi:InChI=1S/C22H24N6O8S2/c1-22(2,20(34)35)36-27-14(12-10-38-21(23)24-12)16(29)25-15(19(32)33)17-26-13(18(30)31)11(9-37-17)8-28-6-4-3-5-7-28/h3-7,10,15,17,26H,8-9H2,1-2H3,(H5-,23,24,25,29,30,31,32,33,34,35)/p+1/b27-14-/t15-,17+/m0/s1
別名:(2R)-2-[(1R)-1-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-methyl-1-oxidanyl-1-oxidanylidene-propan-2-yl)oxyimino-ethanoyl]amino]-2-oxidanyl-2-oxidanylidene-ethyl]-5-(pyridin-1-ium-1-ylmethyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
定義日:2020-11-03
最終更新日:2020-12-11
公開日:2020-12-16
識別子（ID）:(2~{R})-2-[(1~{R})-1-[[(2~{Z})-2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-methyl-1-oxidanyl-1-oxidanylidene-propan-2-yl)oxyimino-ethanoyl]amino]-2-oxidanyl-2-oxidanylidene-ethyl]-5-(pyridin-1-ium-1-ylmethyl)-3,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid
W4Y
W4Y
表記:1-{2-[(propan-2-yl)oxy]ethyl}-2-sulfanylidene-1,2,3,5-tetrahydro-4H-pyrrolo[3,2-d]pyrimidin-4-one
組成式:C11 H15 N3 O2 S
SMILES:C1(=O)NC(N(CCOC(C)C)c2ccnc12)=S
InChi:InChI=1S/C11H15N3O2S/c1-7(2)16-6-5-14-8-3-4-12-9(8)10(15)13-11(14)17/h3-4,7,12H,5-6H2,1-2H3,(H,13,15,17)
定義日:2020-09-29
最終更新日:2020-12-11
公開日:2020-12-16
識別子（ID）:1-{2-[(propan-2-yl)oxy]ethyl}-2-sulfanylidene-1,2,3,5-tetrahydro-4H-pyrrolo[3,2-d]pyrimidin-4-one
W5J
W5J
表記:N-methyl-N-7H-pyrrolo[2,3-d]pyrimidin-4-yl-beta-alanine
組成式:C10 H12 N4 O2
SMILES:c1nc2nccc2c(n1)N(C)CCC(O)=O
InChi:InChI=1S/C10H12N4O2/c1-14(5-3-8(15)16)10-7-2-4-11-9(7)12-6-13-10/h2,4,6H,3,5H2,1H3,(H,15,16)(H,11,12,13)
定義日:2020-09-29
最終更新日:2020-12-11
公開日:2020-12-16
識別子（ID）:N-methyl-N-7H-pyrrolo[2,3-d]pyrimidin-4-yl-beta-alanine
W6J
W6J
表記:1-(pyridin-2-yl)-1,4-diazepane
組成式:C10 H15 N3
SMILES:C2CN(c1ncccc1)CCCN2
InChi:InChI=1S/C10H15N3/c1-2-6-12-10(4-1)13-8-3-5-11-7-9-13/h1-2,4,6,11H,3,5,7-9H2
定義日:2020-09-29
最終更新日:2020-12-11
公開日:2020-12-16
識別子（ID）:1-(pyridin-2-yl)-1,4-diazepane
W8A
W8A
表記:{[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]sulfanyl}acetic acid
組成式:C8 H12 N2 O4 S
SMILES:CC(C(N1CCNC1=O)=O)SCC(=O)O
InChi:InChI=1S/C8H12N2O4S/c1-5(15-4-6(11)12)7(13)10-3-2-9-8(10)14/h5H,2-4H2,1H3,(H,9,14)(H,11,12)/t5-/m0/s1
定義日:2020-09-29
最終更新日:2020-12-11
公開日:2020-12-16
識別子（ID）:{[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]sulfanyl}acetic acid
SZW
SZW
表記:3-[(3~{S})-3-[(7-chloranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-methyl-amino]piperidin-1-yl]propanenitrile
組成式:C19 H21 Cl N6
SMILES:CN([CH]1CCCN(CCC#N)C1)c2ncnc3[nH]c4cc(Cl)ccc4c23
InChi:InChI=1S/C19H21ClN6/c1-25(14-4-2-8-26(11-14)9-3-7-21)19-17-15-6-5-13(20)10-16(15)24-18(17)22-12-23-19/h5-6,10,12,14H,2-4,8-9,11H2,1H3,(H,22,23,24)/t14-/m0/s1
定義日:2020-12-08
最終更新日:2020-12-11
公開日:2020-12-16
識別子（ID）:3-[(3~{S})-3-[(7-chloranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-methyl-amino]piperidin-1-yl]propanenitrile
U8G
U8G
表記:(4-{2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}-1,3-dimethyl-2,3-dihydro-1H-imidazol-2-yl)rhodium
組成式:C14 H23 N3 O4 Rh
SMILES:c1([Rh])n(C)c(c[n+]1C)CC(C(OC)=O)NC(OC(C)(C)C)=O
InChi:InChI=1S/C14H23N3O4.Rh/c1-14(2,3)21-13(19)15-11(12(18)20-6)7-10-8-16(4)9-17(10)5
定義日:2020-05-04
最終更新日:2020-12-11
公開日:2020-12-16
識別子（ID）:(5-{2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}-1,3-dimethyl-1H-imidazol-3-ium-2-yl)rhodium
S9A
S9A
表記:~{N}-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxy-azetidine-1-carboxamide
組成式:C23 H29 N7 O2
SMILES:CC(C)OC1CN(C1)C(=O)NCc2ccc(cc2C)c3ccnc(Nc4cnn(C)c4)n3
InChi:InChI=1S/C23H29N7O2/c1-15(2)32-20-13-30(14-20)23(31)25-10-18-6-5-17(9-16(18)3)21-7-8-24-22(28-21)27-19-11-26-29(4)12-19/h5-9,11-12,15,20H,10,13-14H2,1-4H3,(H,25,31)(H,24,27,28)
定義日:2020-03-06
最終更新日:2020-12-11
公開日:2020-12-16
識別子（ID）:~{N}-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxy-azetidine-1-carboxamide
EDF
EDF
表記:(3~{R})-1,3-dimethyl-6-[(4-phenylpyrimidin-2-yl)amino]-4-propan-2-yl-3~{H}-quinoxalin-2-one
組成式:C23 H25 N5 O
SMILES:CC(C)N1[CH](C)C(=O)N(C)c2ccc(Nc3nccc(n3)c4ccccc4)cc12
InChi:InChI=1S/C23H25N5O/c1-15(2)28-16(3)22(29)27(4)20-11-10-18(14-21(20)28)25-23-24-13-12-19(26-23)17-8-6-5-7-9-17/h5-16H,1-4H3,(H,24,25,26)/t16-/m1/s1
定義日:2019-12-13
最終更新日:2020-12-11
公開日:2020-12-16
識別子（ID）:(3~{R})-1,3-dimethyl-6-[(4-phenylpyrimidin-2-yl)amino]-4-propan-2-yl-3~{H}-quinoxalin-2-one
EE9
EE9
表記:(3~{R})-6-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3~{H}-quinoxalin-2-one
組成式:C26 H26 N6 O
SMILES:CC(C)N1[CH](C)C(=O)N(C)c2ccc(Nc3nccc(n3)c4cncc5ccccc45)cc12
InChi:InChI=1S/C26H26N6O/c1-16(2)32-17(3)25(33)31(4)23-10-9-19(13-24(23)32)29-26-28-12-11-22(30-26)21-15-27-14-18-7-5-6-8-20(18)21/h5-17H,1-4H3,(H,28,29,30)/t17-/m1/s1
定義日:2019-12-13
最終更新日:2020-12-11
公開日:2020-12-16
識別子（ID）:(3~{R})-6-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3~{H}-quinoxalin-2-one
EEL
EEL
表記:(2R)-1-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid
組成式:C9 H15 N O3 S2
SMILES:OC(=O)[CH]1CCCN1C(=O)C(CS)CS
InChi:InChI=1S/C9H15NO3S2/c11-8(6(4-14)5-15)10-3-1-2-7(10)9(12)13/h6-7,14-15H,1-5H2,(H,12,13)/t7-/m1/s1
定義日:2019-12-16
最終更新日:2020-12-11
公開日:2020-12-16
識別子（ID）:(2~{R})-1-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid
EEO
EEO
表記:(2R)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]azepane-2-carboxylic acid
組成式:C11 H19 N O3 S
SMILES:C[CH](CS)C(=O)N1CCCCC[CH]1C(O)=O
InChi:InChI=1S/C11H19NO3S/c1-8(7-16)10(13)12-6-4-2-3-5-9(12)11(14)15/h8-9,16H,2-7H2,1H3,(H,14,15)/t8-,9-/m1/s1
定義日:2019-12-17
最終更新日:2020-12-11
公開日:2020-12-16
識別子（ID）:(2~{R})-1-[(2~{S})-2-methyl-3-sulfanyl-propanoyl]azepane-2-carboxylic acid
EER
EER
表記:(2R)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidine-2-carboxylic acid
組成式:C10 H17 N O3 S
SMILES:C[CH](CS)C(=O)N1CCCC[CH]1C(O)=O
InChi:InChI=1S/C10H17NO3S/c1-7(6-15)9(12)11-5-3-2-4-8(11)10(13)14/h7-8,15H,2-6H2,1H3,(H,13,14)/t7-,8-/m1/s1
定義日:2019-12-17
最終更新日:2020-12-11
公開日:2020-12-16
識別子（ID）:(2~{R})-1-[(2~{S})-2-methyl-3-sulfanyl-propanoyl]piperidine-2-carboxylic acid
EEX
EEX
表記:(1R)-2-[(2S)-2-methyl-3-sulfanyl-propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
組成式:C14 H17 N O3 S
SMILES:C[CH](CS)C(=O)N1CCc2ccccc2[CH]1C(O)=O
InChi:InChI=1S/C14H17NO3S/c1-9(8-19)13(16)15-7-6-10-4-2-3-5-11(10)12(15)14(17)18/h2-5,9,12,19H,6-8H2,1H3,(H,17,18)/t9-,12-/m1/s1
定義日:2019-12-17
最終更新日:2020-12-11
公開日:2020-12-16
識別子（ID）:(1~{R})-2-[(2~{S})-2-methyl-3-sulfanyl-propanoyl]-3,4-dihydro-1~{H}-isoquinoline-1-carboxylic acid
EF0
EF0
表記:1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidine-4-carboxylic acid
組成式:C10 H17 N O3 S
SMILES:C[CH](CS)C(=O)N1CCC(CC1)C(O)=O
InChi:InChI=1S/C10H17NO3S/c1-7(6-15)9(12)11-4-2-8(3-5-11)10(13)14/h7-8,15H,2-6H2,1H3,(H,13,14)/t7-/m1/s1
定義日:2019-12-17
最終更新日:2020-12-11
公開日:2020-12-16
識別子（ID）:1-[(2~{S})-2-methyl-3-sulfanyl-propanoyl]piperidine-4-carboxylic acid
EF9
EF9
表記:(3S)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidine-3-carboxylic acid
組成式:C10 H17 N O3 S
SMILES:C[CH](CS)C(=O)N1CCC[CH](C1)C(O)=O
InChi:InChI=1S/C10H17NO3S/c1-7(6-15)9(12)11-4-2-3-8(5-11)10(13)14/h7-8,15H,2-6H2,1H3,(H,13,14)/t7-,8+/m1/s1
定義日:2019-12-17
最終更新日:2020-12-11
公開日:2020-12-16
識別子（ID）:(3~{S})-1-[(2~{S})-2-methyl-3-sulfanyl-propanoyl]piperidine-3-carboxylic acid
EFF
EFF
表記:1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidine-4-carboxamide
組成式:C10 H18 N2 O2 S
SMILES:C[CH](CS)C(=O)N1CCC(CC1)C(N)=O
InChi:InChI=1S/C10H18N2O2S/c1-7(6-15)10(14)12-4-2-8(3-5-12)9(11)13/h7-8,15H,2-6H2,1H3,(H2,11,13)/t7-/m1/s1
定義日:2019-12-17
最終更新日:2020-12-11
公開日:2020-12-16
識別子（ID）:1-[(2~{S})-2-methyl-3-sulfanyl-propanoyl]piperidine-4-carboxamide

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