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KLQ
KLQ
Name:Bictegravir
Formula:C21 H18 F3 N3 O5
SMILES:OC1=C2N(C[CH]3O[CH]4CC[CH](C4)N3C2=O)C=C(C(=O)NCc5c(F)cc(F)cc5F)C1=O
InChi:InChI=1S/C21H18F3N3O5/c22-9-3-14(23)12(15(24)4-9)6-25-20(30)13-7-26-8-16-27(10-1-2-11(5-10)32-16)21(31)17(26)19(29)18(13)28/h3-4,7,10-11,16,29H,1-2,5-6,8H2,(H,25,30)/t10-,11+,16+/m0/s1
Definition date:2019-06-06
Last modified:2020-01-31
Release date:2020-02-05
QDJ
QDJ
Name:tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-3-(naphthalen-1-yl)-1-oxo-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
Formula:C37 H39 N3 O3 S
SMILES:CC(C)(OC(=O)NC(CSC(Cc2c1c(cccc1)ccc2)C(NCc3cnccc3)=O)Cc5c4ccccc4ccc5)C
InChi:InChI=1S/C37H39N3O3S/c1-37(2,3)43-36(42)40-31(21-29-16-8-14-27-12-4-6-18-32(27)29)25-44-34(35(41)39-24-26-11-10-20-38-23-26)22-30-17-9-15-28-13-5-7-19-33(28)30/h4-20,23,31,34H,21-22,24-25H2,1-3H3,(H,39,41)(H,40,42)/t31-,34+/m1/s1
Definition date:2019-10-17
Last modified:2020-01-31
Release date:2020-02-05
Identifier:tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-3-(naphthalen-1-yl)-1-oxo-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
QDP
QDP
Name:tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2S)-3-(naphthalen-1-yl)-1-oxo-1-{(E)-[2-(pyridin-3-yl)ethylidene]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
Formula:C38 H39 N3 O3 S
SMILES:C(SCC(NC(=O)OC(C)(C)C)Cc2c1ccccc1ccc2)(C(=O)N=CCc3cnccc3)Cc4cccc5c4cccc5
InChi:InChI=1S/C38H39N3O3S/c1-38(2,3)44-37(43)41-32(23-30-16-8-14-28-12-4-6-18-33(28)30)26-45-35(36(42)40-22-20-27-11-10-21-39-25-27)24-31-17-9-15-29-13-5-7-19-34(29)31/h4-19,21-22,25,32,35H,20,23-24,26H2,1-3H3,(H,41,43)/b40-22+/t32-,35-/m0/s1
Definition date:2019-10-17
Last modified:2020-01-31
Release date:2020-02-05
Identifier:tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2S)-3-(naphthalen-1-yl)-1-oxo-1-{(E)-[2-(pyridin-3-yl)ethylidene]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
QDV
QDV
Name:tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
Formula:C32 H38 N4 O3 S
SMILES:C(C(NC(OC(C)(C)C)=O)Cc1cnc2ccccc12)SC(C(=O)NCCc3cccnc3)Cc4ccccc4
InChi:InChI=1S/C32H38N4O3S/c1-32(2,3)39-31(38)36-26(19-25-21-35-28-14-8-7-13-27(25)28)22-40-29(18-23-10-5-4-6-11-23)30(37)34-17-15-24-12-9-16-33-20-24/h4-14,16,20-21,26,29,35H,15,17-19,22H2,1-3H3,(H,34,37)(H,36,38)/t26-,29+/m0/s1
Definition date:2019-10-17
Last modified:2020-01-31
Release date:2020-02-05
Identifier:tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
QDY
QDY
Name:tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
Formula:C34 H39 N3 O3 S
SMILES:C(C(NC(OC(C)(C)C)=O)Cc2c1ccccc1ccc2)SC(C(NCCc3cccnc3)=O)Cc4ccccc4
InChi:InChI=1S/C34H39N3O3S/c1-34(2,3)40-33(39)37-29(22-28-16-9-15-27-14-7-8-17-30(27)28)24-41-31(21-25-11-5-4-6-12-25)32(38)36-20-18-26-13-10-19-35-23-26/h4-17,19,23,29,31H,18,20-22,24H2,1-3H3,(H,36,38)(H,37,39)/t29-,31+/m1/s1
Definition date:2019-10-17
Last modified:2020-01-31
Release date:2020-02-05
Identifier:tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
QE4
QE4
Name:tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
Formula:C34 H39 N3 O3 S
SMILES:CC(OC(NC(CSC(Cc1ccccc1)C(=O)NCCc2cnccc2)Cc3cccc4c3cccc4)=O)(C)C
InChi:InChI=1S/C34H39N3O3S/c1-34(2,3)40-33(39)37-29(22-28-16-9-15-27-14-7-8-17-30(27)28)24-41-31(21-25-11-5-4-6-12-25)32(38)36-20-18-26-13-10-19-35-23-26/h4-17,19,23,29,31H,18,20-22,24H2,1-3H3,(H,36,38)(H,37,39)/t29-,31+/m0/s1
Definition date:2019-10-17
Last modified:2020-01-31
Release date:2020-02-05
Identifier:tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
QEA
QEA
Name:tert-butyl [(2R)-1-(1H-indol-3-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
Formula:C32 H38 N4 O3 S
SMILES:C(SC(C(=O)NCCc1cnccc1)Cc2ccccc2)C(Cc3cnc4c3cccc4)NC(=O)OC(C)(C)C
InChi:InChI=1S/C32H38N4O3S/c1-32(2,3)39-31(38)36-26(19-25-21-35-28-14-8-7-13-27(25)28)22-40-29(18-23-10-5-4-6-11-23)30(37)34-17-15-24-12-9-16-33-20-24/h4-14,16,20-21,26,29,35H,15,17-19,22H2,1-3H3,(H,34,37)(H,36,38)/t26-,29+/m1/s1
Definition date:2019-10-18
Last modified:2020-01-31
Release date:2020-02-05
Identifier:tert-butyl [(2R)-1-(1H-indol-3-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
QEP
QEP
Name:tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate
Formula:C33 H38 N4 O3 S
SMILES:CC(OC(=O)NC(CSCC(Nc1ccccc1)C(=O)NCc2cnccc2)Cc3cccc4c3cccc4)(C)C
InChi:InChI=1S/C33H38N4O3S/c1-33(2,3)40-32(39)37-28(19-26-14-9-13-25-12-7-8-17-29(25)26)22-41-23-30(36-27-15-5-4-6-16-27)31(38)35-21-24-11-10-18-34-20-24/h4-18,20,28,30,36H,19,21-23H2,1-3H3,(H,35,38)(H,37,39)/t28-,30-/m0/s1
Definition date:2019-10-18
Last modified:2020-01-31
Release date:2020-02-05
Identifier:tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate
QES
QES
Name:tert-butyl [(2R)-1-(1H-indol-3-yl)-3-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate
Formula:C31 H37 N5 O3 S
SMILES:CC(OC(NC(CSCC(C(NCc1cnccc1)=O)Nc2ccccc2)Cc4c3c(cccc3)nc4)=O)(C)C
InChi:InChI=1S/C31H37N5O3S/c1-31(2,3)39-30(38)36-25(16-23-19-33-27-14-8-7-13-26(23)27)20-40-21-28(35-24-11-5-4-6-12-24)29(37)34-18-22-10-9-15-32-17-22/h4-15,17,19,25,28,33,35H,16,18,20-21H2,1-3H3,(H,34,37)(H,36,38)/t25-,28-/m1/s1
Definition date:2019-10-18
Last modified:2020-01-31
Release date:2020-02-05
Identifier:tert-butyl [(2R)-1-(1H-indol-3-yl)-3-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate
QMV
QMV
Name:6-[4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-1H-imidazol-5-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
Formula:C18 H12 Cl F N6 O
SMILES:c1(c(cc(cc1)c4c(c3ccc2n(c(cn2)C#N)n3)n(cn4)CCO)Cl)F
InChi:InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2
Definition date:2019-11-22
Last modified:2020-01-31
Release date:2020-02-05
Identifier:6-[4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-1H-imidazol-5-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
QMY
QMY
Name:6-[1-(2,2-difluoroethyl)-4-(6-methylpyridin-2-yl)-1H-imidazol-5-yl]imidazo[1,2-a]pyridine
Formula:C18 H15 F2 N5
SMILES:C(C(F)F)n3c(c1ccc2n(c1)ccn2)c(nc3)c4cccc(C)n4
InChi:InChI=1S/C18H15F2N5/c1-12-3-2-4-14(23-12)17-18(25(11-22-17)10-15(19)20)13-5-6-16-21-7-8-24(16)9-13/h2-9,11,15H,10H2,1H3
Definition date:2019-11-22
Last modified:2020-01-31
Release date:2020-02-05
Identifier:6-[1-(2,2-difluoroethyl)-4-(6-methylpyridin-2-yl)-1H-imidazol-5-yl]imidazo[1,2-a]pyridine
QWM
QWM
Name:N~2~,N~4~-bis[(1R)-1-cyclopropylethyl]-6-[6-(trifluoromethyl)pyridin-2-yl]-1,3,5-triazine-2,4-diamine
Formula:C19 H23 F3 N6
SMILES:c4(c2nc(NC(C)C1CC1)nc(n2)NC(C3CC3)C)nc(C(F)(F)F)ccc4
InChi:InChI=1S/C19H23F3N6/c1-10(12-6-7-12)23-17-26-16(14-4-3-5-15(25-14)19(20,21)22)27-18(28-17)24-11(2)13-8-9-13/h3-5,10-13H,6-9H2,1-2H3,(H2,23,24,26,27,28)/t10-,11-/m1/s1
Definition date:2020-01-08
Last modified:2020-01-31
Release date:2020-02-05
Identifier:N~2~,N~4~-bis[(1R)-1-cyclopropylethyl]-6-[6-(trifluoromethyl)pyridin-2-yl]-1,3,5-triazine-2,4-diamine
R3V
R3V
Name:(5R,6S)-5-(4-{2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
Formula:C29 H33 N O2
SMILES:C1C(C)CCN1CCOc2ccc(cc2)C4c3ccc(O)cc3CCC4c5ccccc5
InChi:InChI=1S/C29H33NO2/c1-21-15-16-30(20-21)17-18-32-26-11-7-23(8-12-26)29-27(22-5-3-2-4-6-22)13-9-24-19-25(31)10-14-28(24)29/h2-8,10-12,14,19,21,27,29,31H,9,13,15-18,20H2,1H3/t21-,27+,29-/m0/s1
Definition date:2020-01-29
Last modified:2020-01-31
Release date:2020-02-05
Identifier:(5R,6S)-5-(4-{2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
863
863
Name:5-(3-(cyclopentyloxy)-4-methoxyphenyl)-2-isopropyl-4,4-dimethyl-2,4-dihydro-3H-pyrazol-3-one
Formula:C20 H28 N2 O3
SMILES:COc1ccc(cc1OC2CCCC2)C3=NN(C(C)C)C(=O)C3(C)C
InChi:InChI=1S/C20H28N2O3/c1-13(2)22-19(23)20(3,4)18(21-22)14-10-11-16(24-5)17(12-14)25-15-8-6-7-9-15/h10-13,15H,6-9H2,1-5H3
Definition date:2019-01-13
Last modified:2020-01-31
Release date:2020-02-05
Identifier:5-(3-cyclopentyloxy-4-methoxy-phenyl)-4,4-dimethyl-2-propan-2-yl-pyrazol-3-one
NMJ
NMJ
Name:6-chloropyrazine-2-carboxylic acid
Formula:C5 H3 Cl N2 O2
SMILES:c1c(C(O)=O)nc(cn1)Cl
InChi:InChI=1S/C5H3ClN2O2/c6-4-2-7-1-3(8-4)5(9)10/h1-2H,(H,9,10)
Definition date:2019-05-20
Last modified:2020-01-31
Release date:2020-02-05
Identifier:6-chloropyrazine-2-carboxylic acid
BKO
BKO
Name:1-[4-oxidanyl-2-(1,3-thiazolidin-3-ylcarbonyl)pyrrolidin-1-yl]-4-[2-[(~{E})-2-phenylethenyl]phenoxy]butan-1-one
Formula:C26 H30 N2 O4 S
SMILES:O[CH]1C[CH](N(C1)C(=O)CCCOc2ccccc2C=Cc3ccccc3)C(=O)N4CCSC4
InChi:InChI=1S/C26H30N2O4S/c29-22-17-23(26(31)27-14-16-33-19-27)28(18-22)25(30)11-6-15-32-24-10-5-4-9-21(24)13-12-20-7-2-1-3-8-20/h1-5,7-10,12-13,22-23,29H,6,11,14-19H2/b13-12+
Definition date:2019-02-14
Last modified:2020-01-31
Release date:2020-02-05
Identifier:1-[4-oxidanyl-2-(1,3-thiazolidin-3-ylcarbonyl)pyrrolidin-1-yl]-4-[2-[(~{E})-2-phenylethenyl]phenoxy]butan-1-one
QAG
QAG
Name:4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile
Formula:C24 H16 F N5 O S
SMILES:N#CC=[C@H]c4cc(C)c(Oc2c1sccc1nc(n2)Nc3cc(F)c(C#N)cc3)c(c4)C
InChi:InChI=1S/C24H16FN5OS/c1-14-10-16(4-3-8-26)11-15(2)21(14)31-23-22-20(7-9-32-22)29-24(30-23)28-18-6-5-17(13-27)19(25)12-18/h3-7,9-12H,1-2H3,(H,28,29,30)/b4-3+
Definition date:2019-10-09
Last modified:2020-01-31
Release date:2020-02-05
Identifier:4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile
P6V
P6V
Name:4-(aminomethyl)-N-hydroxybenzamide
Formula:C8 H10 N2 O2
SMILES:C(NO)(c1ccc(CN)cc1)=O
InChi:InChI=1S/C8H10N2O2/c9-5-6-1-3-7(4-2-6)8(11)10-12/h1-4,12H,5,9H2,(H,10,11)
Definition date:2019-08-02
Last modified:2020-01-31
Release date:2020-02-05
Identifier:4-(aminomethyl)-N-hydroxybenzamide
P6Y
P6Y
Name:N-{[4-(hydroxycarbamoyl)phenyl]methyl}-2-(trifluoromethyl)pyridine-3-carboxamide
Formula:C15 H12 F3 N3 O3
SMILES:c2(C(NCc1ccc(cc1)C(NO)=O)=O)cccnc2C(F)(F)F
InChi:InChI=1S/C15H12F3N3O3/c16-15(17,18)12-11(2-1-7-19-12)14(23)20-8-9-3-5-10(6-4-9)13(22)21-24/h1-7,24H,8H2,(H,20,23)(H,21,22)
Definition date:2019-08-02
Last modified:2020-01-31
Release date:2020-02-05
Identifier:N-{[4-(hydroxycarbamoyl)phenyl]methyl}-2-(trifluoromethyl)pyridine-3-carboxamide
P7J
P7J
Name:4-[({[(1R,2R,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}amino)methyl]-N-hydroxybenzamide
Formula:C18 H26 N2 O2
SMILES:c3c(CNCC2CCC1CC2C1(C)C)ccc(C(NO)=O)c3
InChi:InChI=1S/C18H26N2O2/c1-18(2)15-8-7-14(16(18)9-15)11-19-10-12-3-5-13(6-4-12)17(21)20-22/h3-6,14-16,19,22H,7-11H2,1-2H3,(H,20,21)/t14-,15+,16+/m0/s1
Definition date:2019-08-02
Last modified:2020-01-31
Release date:2020-02-05
Identifier:4-[({[(1R,2R,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}amino)methyl]-N-hydroxybenzamide
P7V
P7V
Name:2-(4-bromophenyl)-N-hydroxy-1,3-oxazole-4-carboxamide
Formula:C10 H7 Br N2 O3
SMILES:C(c2coc(c1ccc(Br)cc1)n2)(NO)=O
InChi:InChI=1S/C10H7BrN2O3/c11-7-3-1-6(2-4-7)10-12-8(5-16-10)9(14)13-15/h1-5,15H,(H,13,14)
Definition date:2019-08-06
Last modified:2020-01-31
Release date:2020-02-05
Identifier:2-(4-bromophenyl)-N-hydroxy-1,3-oxazole-4-carboxamide
KNI
KNI
Name:(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
Formula:C33 H41 N5 O6 S2
SMILES:O=C(NC(C)(C)C)C4N(C(=O)C(O)C(NC(=O)C(NC(=O)COc2c1ccncc1ccc2)CSC)Cc3ccccc3)CSC4
InChi:InChI=1S/C33H41N5O6S2/c1-33(2,3)37-31(42)26-19-46-20-38(26)32(43)29(40)24(15-21-9-6-5-7-10-21)36-30(41)25(18-45-4)35-28(39)17-44-27-12-8-11-22-16-34-14-13-23(22)27/h5-14,16,24-26,29,40H,15,17-20H2,1-4H3,(H,35,39)(H,36,41)(H,37,42)/t24-,25-,26-,29-/m0/s1
Synonyms:KNI-272
Definition date:1999-07-08
Last modified:2020-01-26
Identifier:(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
9SD
9SD
Name:(2~{R},3~{R},4~{R},5~{R})-3-acetamido-2-[(1~{R})-1,3-bis(oxidanyl)propyl]-5-fluoranyl-4-oxidanyl-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid
Formula:C11 H17 F N O7
SMILES:O=C(O)C=1C(F)C(C(C([O+]=1)C(O)CCO)NC(=O)C)O
InChi:InChI=1S/C11H16FNO7/c1-4(15)13-7-8(17)6(12)10(11(18)19)20-9(7)5(16)2-3-14/h5-9,14,16-17H,2-3H2,1H3,(H-,13,15,18,19)/p+1/t5-,6-,7-,8+,9+/m1/s1
Definition date:2017-06-07
Last modified:2020-01-26
Release date:2018-02-21
Identifier:(2R,3R,4R,5R)-3-(acetylamino)-6-carboxy-2-[(1R)-1,3-dihydroxypropyl]-5-fluoro-4-hydroxy-2,3,4,5-tetrahydropyranium (non-preferred name)
AQH
AQH
Name:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4R,5R,6S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl dihydrogen diphosphate
Formula:C17 H27 N5 O16 P2
SMILES:O=P(OP(=O)(OC1OC(C(O)C(O)C1O)C(O)CO)O)(OCC4OC(n2c3ncnc(N)c3nc2)C(O)C4O)O
InChi:InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/t5-,6-,8-,9-,10-,11-,12-,13+,16-,17-/m1/s1
Definition date:2014-09-30
Last modified:2020-01-26
Release date:2014-11-05
Identifier:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4R,5R,6S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)
C2E
C2E
Name:9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one)
Formula:C20 H24 N10 O14 P2
SMILES:O=C7NC(=Nc1c7ncn1C6OC5COP(=O)(OC4C(OC(n2c3N=C(N)NC(=O)c3nc2)C4O)COP(=O)(O)OC5C6O)O)N
InChi:InChI=1S/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1
Synonyms:c-di-GMP
Definition date:2007-10-15
Last modified:2020-01-26
Identifier:9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one)

226707

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