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09X
09X
表記:2-bromanyl-N-[(2R,3R,4R,5S}-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]ethanamide
組成式:C7 H12 Br N O5
SMILES:OC[CH]1O[CH](NC(=O)CBr)[CH](O)[CH]1O
InChi:InChI=1S/C7H12BrNO5/c8-1-4(11)9-7-6(13)5(12)3(2-10)14-7/h3,5-7,10,12-13H,1-2H2,(H,9,11)/t3-,5-,6+,7+/m0/s1
定義日:2021-06-07
最終更新日:2021-11-12
公開日:2021-11-17
識別子（ID）:2-bromanyl-~{N}-[(2~{R},3~{R},4~{R},5~{S})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]ethanamide
7QE
7QE
表記:(2Z)-3,3,3-trifluoro-2-(hydroxyimino)propanoic acid
組成式:C3 H2 F3 N O3
SMILES:FC(F)(F)C(=NO)/C(O)=O
InChi:InChI=1S/C3H2F3NO3/c4-3(5,6)1(7-10)2(8)9/h10H,(H,8,9)/b7-1-
定義日:2021-08-17
最終更新日:2021-11-12
公開日:2021-11-17
識別子（ID）:(2Z)-3,3,3-trifluoro-2-(hydroxyimino)propanoic acid
7QH
7QH
表記:(2E)-2-(2-carbamoylhydrazinylidene)-3,3,3-trifluoropropanoic acid
組成式:C4 H4 F3 N3 O3
SMILES:O=C(N)NN=C(/C(=O)O)C(F)(F)F
InChi:InChI=1S/C4H4F3N3O3/c5-4(6,7)1(2(11)12)9-10-3(8)13/h(H,11,12)(H3,8,10,13)/b9-1+
定義日:2021-08-26
最終更新日:2021-11-12
公開日:2021-11-17
識別子（ID）:(2E)-2-(2-carbamoylhydrazinylidene)-3,3,3-trifluoropropanoic acid
8IU
8IU
表記:(3R)-N,N-dimethyl-1-[(8S)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-amine
組成式:C18 H21 N5
SMILES:CN(C)C1CCN(C1)c1cc(nc2ccnn12)c1ccccc1
InChi:InChI=1S/C18H21N5/c1-21(2)15-9-11-22(13-15)18-12-16(14-6-4-3-5-7-14)20-17-8-10-19-23(17)18/h3-8,10,12,15H,9,11,13H2,1-2H3/t15-/m1/s1
定義日:2021-09-20
最終更新日:2021-11-12
公開日:2021-11-17
識別子（ID）:(3R)-N,N-dimethyl-1-[(8S)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-amine
8IX
8IX
表記:N-[(1r,3R,5S,7R)-3,5-dimethyltricyclo[3.3.1.1~3,7~]decane-1-carbonyl]-D-phenylalanine
組成式:C22 H29 N O3
SMILES:O=C(O)C(Cc1ccccc1)NC(=O)C12CC3(C)CC(CC(C)(C1)C3)C2
InChi:InChI=1S/C22H29NO3/c1-20-9-16-10-21(2,12-20)14-22(11-16,13-20)19(26)23-17(18(24)25)8-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3,(H,23,26)(H,24,25)/t16-,17-,20+,21-,22-/m1/s1
定義日:2021-09-20
最終更新日:2021-11-12
公開日:2021-11-17
識別子（ID）:N-[(1r,3R,5S,7R)-3,5-dimethyltricyclo[3.3.1.1~3,7~]decane-1-carbonyl]-D-phenylalanine
GZX
GZX
表記:(1~{S},3~{S},7~{S},10~{R},11~{S},12~{S},16~{R})-8,8,10,12,16-pentamethyl-3-[(~{E})-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(oxidanyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
組成式:C27 H42 N2 O5 S
SMILES:C[CH]1CCC[C]2(C)O[CH]2C[CH](NC(=O)C[CH](O)C(C)(C)C(=O)[CH](C)[CH]1O)C(C)=Cc3csc(C)n3
InChi:InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1
別名:Ixabepilone
定義日:2020-10-19
最終更新日:2021-11-09
公開日:2021-03-24
識別子（ID）:(1~{S},3~{S},7~{S},10~{R},11~{S},12~{S},16~{R})-8,8,10,12,16-pentamethyl-3-[(~{E})-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(oxidanyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
XRD
XRD
表記:Clobetasol propionate
組成式:C25 H32 Cl F O5
SMILES:C1=CC(C=C3C1(C)C2(C(CC4(C(C2CC3)CC(C4(OC(CC)=O)C(CCl)=O)C)C)O)F)=O
InChi:InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1
別名:(8alpha,11beta,14beta,16alpha,17alpha)-21-chloro-9-fluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl propanoate
定義日:2021-01-07
最終更新日:2021-11-08
公開日:2021-10-27
識別子（ID）:(8alpha,11beta,14beta,16alpha,17alpha)-21-chloro-9-fluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl propanoate
WVA
WVA
表記:1'-{[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-yl]methyl}-6'-fluorospiro[cyclopropane-1,3'-indol]-2'(1'H)-one
組成式:C23 H22 F4 N4 O
SMILES:C(n2c(nc1cc(CN)ccc12)CN5C(C3(CC3)c4ccc(F)cc45)=O)CCC(F)(F)F
InChi:InChI=1S/C23H22F4N4O/c24-15-3-4-16-19(11-15)31(21(32)22(16)7-8-22)13-20-29-17-10-14(12-28)2-5-18(17)30(20)9-1-6-23(25,26)27/h2-5,10-11H,1,6-9,12-13,28H2
別名:Sisunatovir
定義日:2020-11-17
最終更新日:2021-11-08
公開日:2021-04-21
識別子（ID）:1'-{[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-yl]methyl}-6'-fluorospiro[cyclopropane-1,3'-indol]-2'(1'H)-one
TUH
TUH
表記:5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(1-methyl-1H-indol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
組成式:C20 H20 N4 O3
SMILES:O=C1N(C(=NN1)c2c(O)cc(O)c(c2)C(C)C)c4cc3ccn(c3cc4)C
InChi:InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27)
別名:Ganetespib
定義日:2011-10-07
最終更新日:2021-11-08
公開日:2012-09-14
識別子（ID）:5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(1-methyl-1H-indol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
V8P
V8P
表記:(3R)-N-[(2S,3R)-1-(alpha-D-galactopyranosyloxy)-3-hydroxyheptadecan-2-yl]-3-hydroxyheptadecanamide
組成式:C40 H79 N O9
SMILES:C(CCCCCCCCCCCCC(C(COC1C(C(O)C(C(O1)CO)O)O)NC(=O)CC(CCCCCCCCCCCCCC)O)O)C
InChi:InChI=1S/C40H79NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(43)29-36(45)41-33(31-49-40-39(48)38(47)37(46)35(30-42)50-40)34(44)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-35,37-40,42-44,46-48H,3-31H2,1-2H3,(H,41,45)/t32-,33+,34-,35-,37+,38+,39-,40+/m1/s1
定義日:2020-07-17
最終更新日:2021-11-05
公開日:2021-11-10
識別子（ID）:(3R)-N-[(2S,3R)-1-(alpha-D-galactopyranosyloxy)-3-hydroxyheptadecan-2-yl]-3-hydroxyheptadecanamide
WTD
WTD
表記:2-(2,6-difluorophenyl)-5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide
組成式:C20 H17 F2 N3 O5
SMILES:COc3cc(CCNC(C2=C(C(=O)N=C(c1c(cccc1F)F)N2)O)=O)ccc3O
InChi:InChI=1S/C20H17F2N3O5/c1-30-14-9-10(5-6-13(14)26)7-8-23-19(28)16-17(27)20(29)25-18(24-16)15-11(21)3-2-4-12(15)22/h2-6,9,26-27H,7-8H2,1H3,(H,23,28)(H,24,25,29)
定義日:2020-11-10
最終更新日:2021-11-05
公開日:2021-11-10
識別子（ID）:2-(2,6-difluorophenyl)-5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide
WTG
WTG
表記:2-(2-fluorophenyl)-5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide
組成式:C20 H18 F N3 O5
SMILES:c3c(c(OC)cc(CCNC(=O)C2=C(O)C(=O)N=C(c1c(cccc1)F)N2)c3)O
InChi:InChI=1S/C20H18FN3O5/c1-29-15-10-11(6-7-14(15)25)8-9-22-19(27)16-17(26)20(28)24-18(23-16)12-4-2-3-5-13(12)21/h2-7,10,25-26H,8-9H2,1H3,(H,22,27)(H,23,24,28)
定義日:2020-11-10
最終更新日:2021-11-05
公開日:2021-11-10
識別子（ID）:2-(2-fluorophenyl)-5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide
WTM
WTM
表記:2-(2-fluorophenyl)-5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-1,6-dihydropyrimidine-4-carboxamide
組成式:C19 H17 F N4 O4
SMILES:C=1(NC(=O)C(=C(N=1)C(=O)NCCc2cc(OC)ncc2)O)c3ccccc3F
InChi:InChI=1S/C19H17FN4O4/c1-28-14-10-11(6-8-21-14)7-9-22-18(26)15-16(25)19(27)24-17(23-15)12-4-2-3-5-13(12)20/h2-6,8,10,25H,7,9H2,1H3,(H,22,26)(H,23,24,27)
定義日:2020-11-10
最終更新日:2021-11-05
公開日:2021-11-10
識別子（ID）:2-(2-fluorophenyl)-5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-1,6-dihydropyrimidine-4-carboxamide
WCM
WCM
表記:(2S)-2-amino-3-(biphenyl-4-yl)-N-methyl-N-[(2S)-1-oxopropan-2-yl]propanamide (non-preferred name)
組成式:C19 H22 N2 O3
SMILES:C(C(Cc2ccc(c1ccccc1)cc2)N)(N(C(C)C(O)=O)C)=O
InChi:InChI=1S/C19H22N2O3/c1-13(19(23)24)21(2)18(22)17(20)12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,13,17H,12,20H2,1-2H3,(H,23,24)/t13-,17-/m0/s1
定義日:2020-10-13
最終更新日:2021-11-05
公開日:2021-11-10
識別子（ID）:(2S)-2-{[(2S)-2-amino-3-(biphenyl-4-yl)propanoyl](methyl)amino}propanoic acid (non-preferred name)
ZFS
ZFS
表記:N-methyl-4-[4-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]pyridine-2-carboxamide
組成式:C21 H17 F3 N4 O3
SMILES:O=C(NC)c1cc(Oc2ccc(NC(=O)Nc3cc(ccc3)C(F)(F)F)cc2)ccn1
InChi:InChI=1S/C21H17F3N4O3/c1-25-19(29)18-12-17(9-10-26-18)31-16-7-5-14(6-8-16)27-20(30)28-15-4-2-3-13(11-15)21(22,23)24/h2-12H,1H3,(H,25,29)(H2,27,28,30)
定義日:2021-04-19
最終更新日:2021-11-05
公開日:2021-11-10
識別子（ID）:N-methyl-4-[4-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]pyridine-2-carboxamide
ZGD
ZGD
表記:N-(3,5-dichloro-4-{[6-(methylamino)pyrimidin-4-yl]oxy}phenyl)-N'-[3-(trifluoromethyl)phenyl]urea
組成式:C19 H14 Cl2 F3 N5 O2
SMILES:CNc1cc(Oc2c(Cl)cc(NC(=O)Nc3cc(ccc3)C(F)(F)F)cc2Cl)ncn1
InChi:InChI=1S/C19H14Cl2F3N5O2/c1-25-15-8-16(27-9-26-15)31-17-13(20)6-12(7-14(17)21)29-18(30)28-11-4-2-3-10(5-11)19(22,23)24/h2-9H,1H3,(H,25,26,27)(H2,28,29,30)
定義日:2021-04-19
最終更新日:2021-11-05
公開日:2021-11-10
識別子（ID）:N-(3,5-dichloro-4-{[6-(methylamino)pyrimidin-4-yl]oxy}phenyl)-N'-[3-(trifluoromethyl)phenyl]urea
YCV
YCV
表記:2-[4-(1~{H}-indazol-4-yl)-2-methanoyl-6-methoxy-phenoxy]-~{N},~{N}-dimethyl-ethanamide
組成式:C19 H19 N3 O4
SMILES:COc1cc(cc(C=O)c1OCC(=O)N(C)C)c2cccc3[nH]ncc23
InChi:InChI=1S/C19H19N3O4/c1-22(2)18(24)11-26-19-13(10-23)7-12(8-17(19)25-3)14-5-4-6-16-15(14)9-20-21-16/h4-10H,11H2,1-3H3,(H,20,21)
定義日:2021-02-22
最終更新日:2021-11-05
公開日:2021-11-10
識別子（ID）:2-[4-(1~{H}-indazol-4-yl)-2-methanoyl-6-methoxy-phenoxy]-~{N},~{N}-dimethyl-ethanamide
U48
U48
表記:5-METHYL-2'-DEOXY-N3-PROTONATED CYTIDINE-5'-MONOPHOSPHATE
組成式:C10 H17 N3 O7 P
SMILES:CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)[NH+]=C1N
InChi:InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/p+1/t6-,7+,8+/m0/s1
別名:[(2~{R},3~{S},5~{R})-5-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-3-ium-1-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
定義日:2021-01-20
最終更新日:2021-11-05
公開日:2021-11-10
識別子（ID）:[(2~{R},3~{S},5~{R})-5-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-3-ium-1-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
1I0
1I0
表記:3-[4-(5-chloropyridin-3-yl)-2-[(4aR,7aR)-hexahydrocyclopenta[b][1,4]oxazin-4(4aH)-yl]-3-{[(1r,4R)-4-methylcyclohexyl]methyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one
組成式:C28 H32 Cl N7 O3
SMILES:CC1CCC(CC1)Cn1c2c(nc(cc2nc1N1CCOC2CCCC21)C=1NC(=O)ON=1)c1cc(Cl)cnc1
InChi:InChI=1S/C28H32ClN7O3/c1-16-5-7-17(8-6-16)15-36-25-20(32-27(36)35-9-10-38-23-4-2-3-22(23)35)12-21(26-33-28(37)39-34-26)31-24(25)18-11-19(29)14-30-13-18/h11-14,16-17,22-23H,2-10,15H2,1H3,(H,33,34,37)/t16-,17-,22-,23-/m1/s1
定義日:2021-06-22
最終更新日:2021-11-05
公開日:2021-11-10
識別子（ID）:3-[4-(5-chloropyridin-3-yl)-2-[(4aR,7aR)-hexahydrocyclopenta[b][1,4]oxazin-4(4aH)-yl]-3-{[(1r,4R)-4-methylcyclohexyl]methyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one
1I3
1I3
表記:3-[4-(5-chloropyridin-3-yl)-2-[(2S)-1-methoxypropan-2-yl]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one
組成式:C26 H31 Cl N6 O3
SMILES:CC(COC)c1nc2cc(nc(c2n1C(C)C1CCC(C)CC1)c1cc(Cl)cnc1)C=1NC(=O)ON=1
InChi:InChI=1S/C26H31ClN6O3/c1-14-5-7-17(8-6-14)16(3)33-23-20(30-25(33)15(2)13-35-4)10-21(24-31-26(34)36-32-24)29-22(23)18-9-19(27)12-28-11-18/h9-12,14-17H,5-8,13H2,1-4H3,(H,31,32,34)/t14-,15-,16-,17-/m1/s1
定義日:2021-06-22
最終更新日:2021-11-05
公開日:2021-11-10
識別子（ID）:3-[4-(5-chloropyridin-3-yl)-2-[(2S)-1-methoxypropan-2-yl]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one
1I9
1I9
表記:3-[4-(5-chloropyridin-3-yl)-2-[(R)-cyclopropyl(ethoxy)methyl]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one
組成式:C28 H33 Cl N6 O3
SMILES:CC1CCC(CC1)C(C)n1c2c(nc(cc2nc1C(OCC)C1CC1)C=1NC(=O)ON=1)c1cc(Cl)cnc1
InChi:InChI=1S/C28H33ClN6O3/c1-4-37-25(18-9-10-18)27-32-21-12-22(26-33-28(36)38-34-26)31-23(19-11-20(29)14-30-13-19)24(21)35(27)16(3)17-7-5-15(2)6-8-17/h11-18,25H,4-10H2,1-3H3,(H,33,34,36)/t15-,16-,17-,25-/m1/s1
定義日:2021-06-22
最終更新日:2021-11-05
公開日:2021-11-10
識別子（ID）:3-[4-(5-chloropyridin-3-yl)-2-[(R)-cyclopropyl(ethoxy)methyl]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one
1GI
1GI
表記:8-(1-benzothiophen-5-yl)-7-[(4-chlorophenyl)methyl]-6-{[(1R)-1-cyclopropylethyl]amino}-7H-purine-2-carboxylic acid
組成式:C26 H22 Cl N5 O2 S
SMILES:O=C(O)c1nc2nc(c3cc4ccsc4cc3)n(Cc3ccc(Cl)cc3)c2c(NC(C)C2CC2)n1
InChi:InChI=1S/C26H22ClN5O2S/c1-14(16-4-5-16)28-22-21-23(30-24(29-22)26(33)34)31-25(18-6-9-20-17(12-18)10-11-35-20)32(21)13-15-2-7-19(27)8-3-15/h2-3,6-12,14,16H,4-5,13H2,1H3,(H,33,34)(H,28,29,30)/t14-/m1/s1
定義日:2021-06-22
最終更新日:2021-11-05
公開日:2021-11-10
識別子（ID）:8-(1-benzothiophen-5-yl)-7-[(4-chlorophenyl)methyl]-6-{[(1R)-1-cyclopropylethyl]amino}-7H-purine-2-carboxylic acid
I9G
I9G
表記:8-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5-(morpholin-4-yl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3 -c]isoquinoline
組成式:C26 H33 N7 O7 S
SMILES:C7(O)C(O)C(N1CCN(CC1)c2c3c(nnn2)c4c(s3)nc(c5c4CCCC5)N6CCOCC6)OC(C7O)C(=O)O
InChi:InChI=1S/C26H33N7O7S/c34-17-18(35)20(26(37)38)40-25(19(17)36)33-7-5-31(6-8-33)23-21-16(28-30-29-23)15-13-3-1-2-4-14(13)22(27-24(15)41-21)32-9-11-39-12-10-32/h17-20,25,34-36H,1-12H2,(H,37,38)/t17-,18-,19+,20-,25+/m0/s1
別名:UNC10201652-glucuronic acid conjugate
定義日:2017-11-15
最終更新日:2021-11-05
公開日:2021-11-10
識別子（ID）:8-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5-(morpholin-4-yl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinoline
4W8
4W8
表記:(1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
組成式:C32 H35 N5 O5 S
SMILES:COc1cccc2[NH]c(cc12)C(=O)N1CC2C(C1C(=O)NC(CC1CCNC1=O)C(O)c1nc3ccccc3s1)C2(C)C
InChi:InChI=1S/C32H35N5O5S/c1-32(2)18-15-37(31(41)22-14-17-19(34-22)8-6-9-23(17)42-3)26(25(18)32)29(40)35-21(13-16-11-12-33-28(16)39)27(38)30-36-20-7-4-5-10-24(20)43-30/h4-10,14,16,18,21,25-27,34,38H,11-13,15H2,1-3H3,(H,33,39)(H,35,40)/t16-,18-,21-,25-,26-,27-/m0/s1
定義日:2021-07-15
最終更新日:2021-11-05
公開日:2021-11-10
識別子（ID）:(1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
4YG
4YG
表記:(1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-[N-(methanesulfonyl)-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
組成式:C28 H39 N5 O6 S2
SMILES:CC(C)C(NS(C)(=O)=O)C(=O)N1CC2C(C1C(=O)NC(CC1CCNC1=O)C(O)c1nc3ccccc3s1)C2(C)C
InChi:InChI=1S/C28H39N5O6S2/c1-14(2)21(32-41(5,38)39)27(37)33-13-16-20(28(16,3)4)22(33)25(36)30-18(12-15-10-11-29-24(15)35)23(34)26-31-17-8-6-7-9-19(17)40-26/h6-9,14-16,18,20-23,32,34H,10-13H2,1-5H3,(H,29,35)(H,30,36)/t15-,16-,18-,20-,21-,22-,23-/m0/s1
定義日:2021-07-15
最終更新日:2021-11-05
公開日:2021-11-10
識別子（ID）:(1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-[N-(methanesulfonyl)-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

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件を2024-07-10に公開中

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