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UZL
UZL
Name:O2'-methylycytidine
Formula:C10 H15 N3 O5
SMILES:CO[CH]1[CH](O)[CH](CO)O[CH]1N2C=CC(=NC2=O)N
InChi:InChI=1S/C10H15N3O5/c1-17-8-7(15)5(4-14)18-9(8)13-3-2-6(11)12-10(13)16/h2-3,5,7-9,14-15H,4H2,1H3,(H2,11,12,16)/t5-,7-,8-,9-/m1/s1
Synonyms:4-azanyl-1-[(2R,3R,4R,5R)-5-(hydroxymethyl)-3-methoxy-4-oxidanyl-oxolan-2-yl]pyrimidin-2-one
Definition date:2023-02-17
Last modified:2023-02-24
Release date:2023-03-01
Identifier:4-azanyl-1-[(2~{R},3~{R},4~{R},5~{R})-5-(hydroxymethyl)-3-methoxy-4-oxidanyl-oxolan-2-yl]pyrimidin-2-one
WGK
WGK
Name:ethyl 1-(5,7-dimethoxy-4-methylquinolin-2-yl)piperidine-4-carboxylate
Formula:C20 H26 N2 O4
SMILES:O=C(OCC)C1CCN(CC1)c1nc2cc(OC)cc(OC)c2c(C)c1
InChi:InChI=1S/C20H26N2O4/c1-5-26-20(23)14-6-8-22(9-7-14)18-10-13(2)19-16(21-18)11-15(24-3)12-17(19)25-4/h10-12,14H,5-9H2,1-4H3
Definition date:2022-09-08
Last modified:2023-02-24
Release date:2023-03-01
Identifier:ethyl 1-(5,7-dimethoxy-4-methylquinolin-2-yl)piperidine-4-carboxylate
YGW
YGW
Name:N-(4-{3-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxopropoxy}phenyl)methanesulfonamide
Formula:C20 H23 F2 N3 O4 S
SMILES:O=C(CN1CCN(CC1)c1ccc(F)c(F)c1)COc1ccc(NS(C)(=O)=O)cc1
InChi:InChI=1S/C20H23F2N3O4S/c1-30(27,28)23-15-2-5-18(6-3-15)29-14-17(26)13-24-8-10-25(11-9-24)16-4-7-19(21)20(22)12-16/h2-7,12,23H,8-11,13-14H2,1H3
Definition date:2023-02-02
Last modified:2023-02-24
Release date:2023-03-01
Identifier:N-(4-{3-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxopropoxy}phenyl)methanesulfonamide
SQR
SQR
Name:[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4-oxidanyl-oxan-3-yl]oxy-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl] hydrogen sulfate
Formula:C20 H28 N2 O16 S
SMILES:CC(=O)N[CH]1[CH](O)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O[S](O)(=O)=O)[CH]2O)[CH](CO)O[CH]1Oc3ccc(cc3)[N](=O)=O
InChi:InChI=1S/C20H28N2O16S/c1-8(25)21-13-15(27)17(12(7-24)36-19(13)34-10-4-2-9(3-5-10)22(29)30)37-20-16(28)18(38-39(31,32)33)14(26)11(6-23)35-20/h2-5,11-20,23-24,26-28H,6-7H2,1H3,(H,21,25)(H,31,32,33)/t11-,12-,13-,14+,15-,16-,17-,18+,19-,20+/m1/s1
Definition date:2022-12-19
Last modified:2023-02-24
Release date:2023-03-01
Identifier:[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4-oxidanyl-oxan-3-yl]oxy-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl] hydrogen sulfate
SWL
SWL
Name:2-[butyl(oxidanyl)-$l^{3}-sulfanyl]-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
Formula:C19 H23 N5 O S3
SMILES:Cc1ncc(n1C)c2c4c(nc(c2)c3nccs3)sc(c4N)S(O)CCCC
InChi:InChI=1S/C19H23N5OS3/c1-4-5-8-28(25)19-16(20)15-12(14-10-22-11(2)24(14)3)9-13(23-18(15)27-19)17-21-6-7-26-17/h6-7,9-10,25,28H,4-5,8,20H2,1-3H3
Definition date:2020-04-27
Last modified:2023-02-24
Release date:2023-03-01
Identifier:2-[(S)-butyl(hydroxy)-lambda~4~-sulfanyl]-4-(1,2-dimethyl-1H-imidazol-5-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
GIK
GIK
Name:~{N}-[4-[[6-(3-chloranylpyridin-4-yl)-3-methyl-1~{H}-indazol-4-yl]oxy]cyclohexyl]ethanamide
Formula:C21 H23 Cl N4 O2
SMILES:CC(=O)N[CH]1CC[CH](CC1)Oc2cc(cc3[nH]nc(C)c23)c4ccncc4Cl
InChi:InChI=1S/C21H23ClN4O2/c1-12-21-19(26-25-12)9-14(17-7-8-23-11-18(17)22)10-20(21)28-16-5-3-15(4-6-16)24-13(2)27/h7-11,15-16H,3-6H2,1-2H3,(H,24,27)(H,25,26)/t15-,16-
Definition date:2022-05-10
Last modified:2023-02-24
Release date:2023-03-01
Identifier:~{N}-[4-[[6-(3-chloranylpyridin-4-yl)-3-methyl-1~{H}-indazol-4-yl]oxy]cyclohexyl]ethanamide
IYF
IYF
Name:1-[2-(4-chlorophenyl)ethyl]-3-[(7-ethyl-5-oxidanyl-1H-indol-3-yl)methylideneamino]guanidine
Formula:C20 H22 Cl N5 O
SMILES:CCc1cc(O)cc2c(c[nH]c12)C=NNC(=N)NCCc3ccc(Cl)cc3
InChi:InChI=1S/C20H22ClN5O/c1-2-14-9-17(27)10-18-15(11-24-19(14)18)12-25-26-20(22)23-8-7-13-3-5-16(21)6-4-13/h3-6,9-12,24,27H,2,7-8H2,1H3,(H3,22,23,26)/b25-12+
Definition date:2022-08-03
Last modified:2023-02-24
Release date:2023-03-01
Identifier:1-[2-(4-chlorophenyl)ethyl]-3-[(7-ethyl-5-oxidanyl-1~{H}-indol-3-yl)methylideneamino]guanidine
IYM
IYM
Name:[(1S)-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-morpholin-4-yl-methanone
Formula:C28 H35 N3 O5
SMILES:CCOc1cc2[CH](CCc3c[nH]c4ccc(OC)cc34)N(CCc2cc1OC)C(=O)N5CCOCC5
InChi:InChI=1S/C28H35N3O5/c1-4-36-27-17-23-19(15-26(27)34-3)9-10-31(28(32)30-11-13-35-14-12-30)25(23)8-5-20-18-29-24-7-6-21(33-2)16-22(20)24/h6-7,15-18,25,29H,4-5,8-14H2,1-3H3/t25-/m0/s1
Definition date:2022-08-03
Last modified:2023-02-24
Release date:2023-03-01
Identifier:[(1~{S})-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1~{H}-indol-3-yl)ethyl]-3,4-dihydro-1~{H}-isoquinolin-2-yl]-morpholin-4-yl-methanone
FZC
FZC
Name:(1~{R},3~{S})-3-[[6-[2-chloranyl-4-(4-methylpyrimidin-2-yl)oxy-phenyl]-3-methyl-1~{H}-indazol-4-yl]oxy]cyclohexan-1-amine
Formula:C25 H26 Cl N5 O2
SMILES:Cc1ccnc(Oc2ccc(c(Cl)c2)c3cc4[nH]nc(C)c4c(O[CH]5CCC[CH](N)C5)c3)n1
InChi:InChI=1S/C25H26ClN5O2/c1-14-8-9-28-25(29-14)33-19-6-7-20(21(26)13-19)16-10-22-24(15(2)30-31-22)23(11-16)32-18-5-3-4-17(27)12-18/h6-11,13,17-18H,3-5,12,27H2,1-2H3,(H,30,31)/t17-,18+/m1/s1
Definition date:2022-04-30
Last modified:2023-02-24
Release date:2023-03-01
Identifier:(1~{R},3~{S})-3-[[6-[2-chloranyl-4-(4-methylpyrimidin-2-yl)oxy-phenyl]-3-methyl-1~{H}-indazol-4-yl]oxy]cyclohexan-1-amine
L2L
L2L
Name:aminomethanesulfonic acid
Formula:C H5 N O3 S
SMILES:NCS(=O)(=O)O
InChi:InChI=1S/CH5NO3S/c2-1-6(3,4)5/h1-2H2,(H,3,4,5)
Definition date:2022-02-25
Last modified:2023-02-24
Release date:2023-03-01
Identifier:aminomethanesulfonic acid
L9I
L9I
Name:ethyl (2Z)-2-hydroxyimino-3-oxidanylidene-butanoate
Formula:C6 H9 N O4
SMILES:CCOC(=O)C(=NO)C(C)=O
InChi:InChI=1S/C6H9NO4/c1-3-11-6(9)5(7-10)4(2)8/h10H,3H2,1-2H3/b7-5-
Definition date:2022-06-29
Last modified:2023-02-24
Release date:2023-03-01
Identifier:ethyl (2~{Z})-2-hydroxyimino-3-oxidanylidene-butanoate
M4F
M4F
Name:4-(trifluoromethoxy)benzoic acid
Formula:C8 H5 F3 O3
SMILES:FC(F)(F)Oc1ccc(cc1)C(=O)O
InChi:InChI=1S/C8H5F3O3/c9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)
Definition date:2022-03-11
Last modified:2023-02-24
Release date:2023-03-01
Identifier:4-(trifluoromethoxy)benzoic acid
NT3
NT3
Name:Nitroprusside ion
Formula:C5 H Fe N6 O
SMILES:[Fe++].[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.N#[OH+]
InChi:InChI=1S/5CN.Fe.HNO/c5*1-2
Definition date:2022-09-05
Last modified:2023-02-24
Release date:2023-03-01
O8I
O8I
Name:ethyl (2~{Z})-2-hydroxyimino-3-oxidanylidene-pentanoate
Formula:C7 H11 N O4
SMILES:CCOC(=O)C(=NO)C(=O)CC
InChi:InChI=1S/C7H11NO4/c1-3-5(9)6(8-11)7(10)12-4-2/h11H,3-4H2,1-2H3/b8-6-
Synonyms:ethyl (Z)-2-(hydroxyimino)-3-oxopentanoate
Definition date:2022-08-30
Last modified:2023-02-24
Release date:2023-03-01
Identifier:ethyl (2~{Z})-2-hydroxyimino-3-oxidanylidene-pentanoate
O8R
O8R
Name:2-methoxyethyl (2~{Z})-2-hydroxyimino-3-oxidanylidene-butanoate
Formula:C7 H11 N O5
SMILES:COCCOC(=O)C(=NO)C(C)=O
InChi:InChI=1S/C7H11NO5/c1-5(9)6(8-11)7(10)13-4-3-12-2/h11H,3-4H2,1-2H3/b8-6-
Synonyms:2-methoxyethyl (Z)-2-(hydroxyimino)-3-oxobutanoate
Definition date:2022-08-30
Last modified:2023-02-24
Release date:2023-03-01
Identifier:2-methoxyethyl (2~{Z})-2-hydroxyimino-3-oxidanylidene-butanoate
51B
51B
Name:(6M)-2-[(3S)-1-{[2-(methylamino)pyrimidin-5-yl]methyl}piperidin-3-yl]-6-(thiophen-2-yl)pyrimidin-4-ol
Formula:C19 H22 N6 O S
SMILES:CNc1ncc(cn1)CN1CCCC(C1)c1nc(O)cc(n1)c1cccs1
InChi:InChI=1S/C19H22N6OS/c1-20-19-21-9-13(10-22-19)11-25-6-2-4-14(12-25)18-23-15(8-17(26)24-18)16-5-3-7-27-16/h3,5,7-10,14H,2,4,6,11-12H2,1H3,(H,20,21,22)(H,23,24,26)/t14-/m0/s1
Definition date:2015-07-08
Last modified:2023-02-21
Release date:2015-10-07
Identifier:(6M)-2-[(3S)-1-{[2-(methylamino)pyrimidin-5-yl]methyl}piperidin-3-yl]-6-(thiophen-2-yl)pyrimidin-4-ol
X2U
X2U
Name:N-(3-{4-[3-({2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}amino)propoxy]butoxy}propyl)-4-sulfamoylbenzamide
Formula:C30 H37 N5 O9 S
SMILES:NS(=O)(=O)c1ccc(cc1)C(=O)NCCCOCCCCOCCCNc1cccc2C(=O)N(C(=O)c21)C1CCC(=O)NC1=O
InChi:InChI=1S/C30H37N5O9S/c31-45(41,42)21-10-8-20(9-11-21)27(37)33-15-5-19-44-17-2-1-16-43-18-4-14-32-23-7-3-6-22-26(23)30(40)35(29(22)39)24-12-13-25(36)34-28(24)38/h3,6-11,24,32H,1-2,4-5,12-19H2,(H,33,37)(H2,31,41,42)(H,34,36,38)/t24-/m1/s1
Definition date:2022-10-26
Last modified:2023-02-17
Release date:2023-02-22
Identifier:N-(3-{4-[3-({2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}amino)propoxy]butoxy}propyl)-4-sulfamoylbenzamide
X38
X38
Name:(4S)-5-amino-4-{1,3-dioxo-4-[(2-{2-[2-(4-sulfamoylbenzamido)ethoxy]ethoxy}ethyl)amino]-1,3-dihydro-2H-isoindol-2-yl}-5-oxopentanoic acid
Formula:C26 H31 N5 O10 S
SMILES:NS(=O)(=O)c1ccc(cc1)C(=O)NCCOCCOCCNc1cccc2C(=O)N(C(=O)c21)C(CCC(=O)O)C(N)=O
InChi:InChI=1S/C26H31N5O10S/c27-23(34)20(8-9-21(32)33)31-25(36)18-2-1-3-19(22(18)26(31)37)29-10-12-40-14-15-41-13-11-30-24(35)16-4-6-17(7-5-16)42(28,38)39/h1-7,20,29H,8-15H2,(H2,27,34)(H,30,35)(H,32,33)(H2,28,38,39)/t20-/m0/s1
Definition date:2022-10-26
Last modified:2023-02-17
Release date:2023-02-22
Identifier:(4S)-5-amino-4-{1,3-dioxo-4-[(2-{2-[2-(4-sulfamoylbenzamido)ethoxy]ethoxy}ethyl)amino]-1,3-dihydro-2H-isoindol-2-yl}-5-oxopentanoic acid
UF6
UF6
Name:(2S,3S,4S,5R)-2-(hydroxymethyl)-1-{6-[3-nitro-5-(pyridin-4-yl)anilino]hexyl}piperidine-3,4,5-triol
Formula:C23 H32 N4 O6
SMILES:[O-][N+](=O)c1cc(cc(c1)NCCCCCCN1CC(O)C(O)C(O)C1CO)c1ccncc1
InChi:InChI=1S/C23H32N4O6/c28-15-20-22(30)23(31)21(29)14-26(20)10-4-2-1-3-7-25-18-11-17(12-19(13-18)27(32)33)16-5-8-24-9-6-16/h5-6,8-9,11-13,20-23,25,28-31H,1-4,7,10,14-15H2/t20-,21+,22-,23-/m0/s1
Definition date:2022-08-18
Last modified:2023-02-17
Release date:2023-02-22
Identifier:(2S,3S,4S,5R)-2-(hydroxymethyl)-1-{6-[3-nitro-5-(pyridin-4-yl)anilino]hexyl}piperidine-3,4,5-triol
UU6
UU6
Name:(1S)-1-[(1P)-1-{6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl}-1H-indazol-6-yl]spiro[2.2]pentane-1-carbonitrile
Formula:C24 H26 N6 O
SMILES:CC(C)(O)C1CCN(C1)c1cc(ncn1)n1ncc2ccc(cc21)C1(C#N)CC21CC2
InChi:InChI=1S/C24H26N6O/c1-22(2,31)18-5-8-29(12-18)20-10-21(27-15-26-20)30-19-9-17(4-3-16(19)11-28-30)24(14-25)13-23(24)6-7-23/h3-4,9-11,15,18,31H,5-8,12-13H2,1-2H3/t18-,24-/m1/s1
Definition date:2022-08-26
Last modified:2023-02-17
Release date:2023-02-22
Identifier:(1S)-1-[(1P)-1-{6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl}-1H-indazol-6-yl]spiro[2.2]pentane-1-carbonitrile
UUF
UUF
Name:2-[(1r,4r)-2-{(6P)-6-[(6M)-6-(1H-pyrazol-5-yl)-1H-indazol-1-yl]pyrimidin-4-yl}-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol
Formula:C22 H23 N7 O
SMILES:CC(C)(O)C12CC(C1)N(C2)c1cc(ncn1)n1ncc2ccc(cc12)c1ccn[NH]1
InChi:InChI=1S/C22H23N7O/c1-21(2,30)22-9-16(10-22)28(12-22)19-8-20(24-13-23-19)29-18-7-14(17-5-6-25-27-17)3-4-15(18)11-26-29/h3-8,11,13,16,30H,9-10,12H2,1-2H3,(H,25,27)/t16-,22-
Definition date:2022-08-26
Last modified:2023-02-17
Release date:2023-02-22
Identifier:2-[(1r,4r)-2-{(6P)-6-[(6M)-6-(1H-pyrazol-5-yl)-1H-indazol-1-yl]pyrimidin-4-yl}-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol
X5B
X5B
Name:(2R,3R,4R,5S)-1-{2-[4-(2-{[(5M)-3-chloro-5-(pyridazin-3-yl)phenyl]amino}ethyl)phenyl]ethyl}-2-(hydroxymethyl)piperidine-3,4,5-triol
Formula:C26 H31 Cl N4 O4
SMILES:Clc1cc(cc(c1)NCCc1ccc(CCN2CC(O)C(O)C(O)C2CO)cc1)c1cccnn1
InChi:InChI=1S/C26H31ClN4O4/c27-20-12-19(22-2-1-9-29-30-22)13-21(14-20)28-10-7-17-3-5-18(6-4-17)8-11-31-15-24(33)26(35)25(34)23(31)16-32/h1-6,9,12-14,23-26,28,32-35H,7-8,10-11,15-16H2/t23-,24+,25-,26-/m1/s1
Definition date:2022-10-27
Last modified:2023-02-17
Release date:2023-02-22
Identifier:(2R,3R,4R,5S)-1-{2-[4-(2-{[(5M)-3-chloro-5-(pyridazin-3-yl)phenyl]amino}ethyl)phenyl]ethyl}-2-(hydroxymethyl)piperidine-3,4,5-triol
X5F
X5F
Name:2-[[(2~{R})-1-azanyl-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]carbamoyl]-6-[2-[2-[(4-sulfamoylphenyl)carbonylamino]ethoxy]ethylamino]benzoic acid
Formula:C24 H29 N5 O10 S
SMILES:O=S(N)(=O)c1ccc(cc1)C(=O)NCCOCCNc1cccc(C(=O)NC(CCC(=O)O)C(N)=O)c1C(=O)O
InChi:InChI=1S/C24H29N5O10S/c25-21(32)18(8-9-19(30)31)29-23(34)16-2-1-3-17(20(16)24(35)36)27-10-12-39-13-11-28-22(33)14-4-6-15(7-5-14)40(26,37)38/h1-7,18,27H,8-13H2,(H2,25,32)(H,28,33)(H,29,34)(H,30,31)(H,35,36)(H2,26,37,38)/t18-/m1/s1
Definition date:2022-10-28
Last modified:2023-02-17
Release date:2023-02-22
Identifier:2-{[(2R)-1-amino-4-carboxy-1-oxobutan-2-yl]carbamoyl}-6-({2-[2-(4-sulfamoylbenzamido)ethoxy]ethyl}amino)benzoic acid (non-preferred name)
UGO
UGO
Name:(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{6-[2-nitro-4-(pyrimidin-2-yl)anilino]hexyl}piperidine-3,4,5-triol
Formula:C22 H32 N5 O6
SMILES:O=N(=O)c1cc(ccc1NCCCCCCN1CC(O)C(O)C(O)C1CO)c1ncccn1
InChi:InChI=1S/C22H32N5O6/c28-14-18-20(30)21(31)19(29)13-26(18)11-4-2-1-3-8-23-16-7-6-15(12-17(16)27(32)33)22-24-9-5-10-25-22/h5-7,9-10,12,18-21,23,28-32H,1-4,8,11,13-14H2/t18-,19+,20-,21-/m1/s1
Definition date:2022-08-18
Last modified:2023-02-17
Release date:2023-02-22
Identifier:(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{6-[2-nitro-4-(pyrimidin-2-yl)anilino]hexyl}piperidine-3,4,5-triol
WQU
WQU
Name:(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(3-{[4-(morpholin-4-yl)-2-nitroanilino]methyl}phenyl)methyl]piperidine-3,4,5-triol
Formula:C24 H32 N4 O7
SMILES:OCC1C(O)C(O)C(O)CN1Cc1cccc(c1)CNc1ccc(cc1[N+]([O-])=O)N1CCOCC1
InChi:InChI=1S/C24H32N4O7/c29-15-21-23(31)24(32)22(30)14-27(21)13-17-3-1-2-16(10-17)12-25-19-5-4-18(11-20(19)28(33)34)26-6-8-35-9-7-26/h1-5,10-11,21-25,29-32H,6-9,12-15H2/t21-,22+,23-,24-/m1/s1
Definition date:2022-10-14
Last modified:2023-02-17
Release date:2023-02-22
Identifier:(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(3-{[4-(morpholin-4-yl)-2-nitroanilino]methyl}phenyl)methyl]piperidine-3,4,5-triol

222415

PDB entries from 2024-07-10

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