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X5M
X5M
Name:(4~{R})-3-[4-(diethylamino)-3-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]-4-methyl-4,5-dihydro-1~{H}-pyridazin-6-one
Formula:C15 H21 N4 O3
SMILES:CCN(CC)c1ccc(cc1[N](O)=O)C2=NNC(=O)C[CH]2C
InChi:InChI=1S/C15H21N4O3/c1-4-18(5-2)12-7-6-11(9-13(12)19(21)22)15-10(3)8-14(20)16-17-15/h6-7,9-10H,4-5,8H2,1-3H3,(H,16,20)(H,21,22)/t10-/m1/s1
Definition date:2020-12-01
Last modified:2021-06-04
Release date:2021-06-09
Identifier:(4~{R})-3-[4-(diethylamino)-3-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]-4-methyl-4,5-dihydro-1~{H}-pyridazin-6-one
TG8
TG8
Name:[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-2-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate
Formula:C18 H22 N6 O11 P2
SMILES:CNc1ccccc1C(=O)O[CH]2[CH](O)[CH](O[CH]2CO[P](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34
InChi:InChI=1S/C18H22N6O11P2/c1-20-10-5-3-2-4-9(10)18(26)34-14-11(6-32-37(30,31)35-36(27,28)29)33-17(13(14)25)24-8-23-12-15(19)21-7-22-16(12)24/h2-5,7-8,11,13-14,17,20,25H,6H2,1H3,(H,30,31)(H2,19,21,22)(H2,27,28,29)/t11-,13-,14-,17-/m1/s1
Definition date:2020-12-22
Last modified:2021-06-04
Release date:2021-06-09
Identifier:[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-2-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate
TGB
TGB
Name:[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-[2-(methylamino)phenyl]carbonyloxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphinic acid
Formula:C18 H23 N6 O13 P3 S
SMILES:CNc1ccccc1C(=O)O[CH]2[CH](O)[CH](O[CH]2CO[P](O)(=O)O[P](O)(=O)O[P](O)(S)=O)n3cnc4c(N)ncnc34
InChi:InChI=1S/C18H23N6O13P3S/c1-20-10-5-3-2-4-9(10)18(26)35-14-11(6-33-38(27,28)36-39(29,30)37-40(31,32)41)34-17(13(14)25)24-8-23-12-15(19)21-7-22-16(12)24/h2-5,7-8,11,13-14,17,20,25H,6H2,1H3,(H,27,28)(H,29,30)(H2,19,21,22)(H2,31,32,41)/t11-,13-,14-,17-/m1/s1
Definition date:2020-12-22
Last modified:2021-06-04
Release date:2021-06-09
Identifier:[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-[2-(methylamino)phenyl]carbonyloxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphinic acid
TK2
TK2
Name:2-(aminomethyl)-6-[(2-methyl-3-phenyl-phenyl)methoxy]-~{N}-(2-phenylethyl)imidazo[1,2-a]pyridin-3-amine
Formula:C30 H30 N4 O
SMILES:Cc1c(COc2ccc3nc(CN)c(NCCc4ccccc4)n3c2)cccc1c5ccccc5
InChi:InChI=1S/C30H30N4O/c1-22-25(13-8-14-27(22)24-11-6-3-7-12-24)21-35-26-15-16-29-33-28(19-31)30(34(29)20-26)32-18-17-23-9-4-2-5-10-23/h2-16,20,32H,17-19,21,31H2,1H3
Definition date:2020-12-23
Last modified:2021-06-04
Release date:2021-06-09
Identifier:2-(aminomethyl)-6-[(2-methyl-3-phenyl-phenyl)methoxy]-~{N}-(2-phenylethyl)imidazo[1,2-a]pyridin-3-amine
TZH
TZH
Name:(5-methyl-2-nitro-phenyl) cyclobutanecarboxylate
Formula:C12 H14 N O4
SMILES:Cc1ccc(c(OC(=O)C2CCC2)c1)[N+](O)=O
InChi:InChI=1S/C12H14NO4/c1-8-5-6-10(13(15)16)11(7-8)17-12(14)9-3-2-4-9/h5-7,9H,2-4H2,1H3,(H,15,16)/q+1
Definition date:2021-01-14
Last modified:2021-06-04
Release date:2021-06-09
Identifier:(2-cyclobutylcarbonyloxy-4-methyl-phenyl)-oxidanyl-oxidanylidene-azanium
QRE
QRE
Name:2-[3,6-bis(oxidanyl)-9~{H}-xanthen-9-yl]-5-[(6-oxidanyl-6-oxidanylidene-hexyl)carbamothioylamino]benzoic acid
Formula:C27 H26 N2 O7 S
SMILES:OC(=O)CCCCCNC(=S)Nc1ccc([CH]2c3ccc(O)cc3Oc4cc(O)ccc24)c(c1)C(O)=O
InChi:InChI=1S/C27H26N2O7S/c30-16-6-9-19-22(13-16)36-23-14-17(31)7-10-20(23)25(19)18-8-5-15(12-21(18)26(34)35)29-27(37)28-11-3-1-2-4-24(32)33/h5-10,12-14,25,30-31H,1-4,11H2,(H,32,33)(H,34,35)(H2,28,29,37)
Definition date:2020-07-29
Last modified:2021-06-04
Release date:2021-06-09
Identifier:2-[3,6-bis(oxidanyl)-9~{H}-xanthen-9-yl]-5-[(6-oxidanyl-6-oxidanylidene-hexyl)carbamothioylamino]benzoic acid
QRH
QRH
Name:(2~{E},4~{E})-5-(1,3-benzodioxol-5-yl)-~{N}-[6-(triphenyl-$l^{5}-phosphanyl)hexyl]penta-2,4-dienamide
Formula:C36 H38 N O3 P
SMILES:O=C(NCCCCCC[PH](c1ccccc1)(c2ccccc2)c3ccccc3)C=CC=Cc4ccc5OCOc5c4
InChi:InChI=1S/C36H38NO3P/c38-36(23-13-12-16-30-24-25-34-35(28-30)40-29-39-34)37-26-14-1-2-15-27-41(31-17-6-3-7-18-31,32-19-8-4-9-20-32)33-21-10-5-11-22-33/h3-13,16-25,28,41H,1-2,14-15,26-27,29H2,(H,37,38)/b16-12+,23-13+
Definition date:2020-07-29
Last modified:2021-06-04
Release date:2021-06-09
Identifier:(2~{E},4~{E})-5-(1,3-benzodioxol-5-yl)-~{N}-[6-(triphenyl-$l^{5}-phosphanyl)hexyl]penta-2,4-dienamide
WMA
WMA
Name:(3S,6S)-3-ethyl-6-[(1H-indol-3-yl)methyl]piperazine-2,5-dione
Formula:C15 H17 N3 O2
SMILES:n2c3ccccc3c(CC1C(NC(C(=O)N1)CC)=O)c2
InChi:InChI=1S/C15H17N3O2/c1-2-11-14(19)18-13(15(20)17-11)7-9-8-16-12-6-4-3-5-10(9)12/h3-6,8,11,13,16H,2,7H2,1H3,(H,17,20)(H,18,19)/t11-,13-/m0/s1
Definition date:2020-06-05
Last modified:2021-06-04
Release date:2021-06-09
Identifier:(3S,6S)-3-ethyl-6-[(1H-indol-3-yl)methyl]piperazine-2,5-dione
ZO4
ZO4
Name:N-{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl}-beta-D-ribopyranosylamine
Formula:C24 H30 Cl N3 O5
SMILES:C=C(C)c1cccc(c1)C(C)(C)NC(=O)Nc1cc(NC2OCC(O)C(O)C2O)c(Cl)cc1
InChi:InChI=1S/C24H30ClN3O5/c1-13(2)14-6-5-7-15(10-14)24(3,4)28-23(32)26-16-8-9-17(25)18(11-16)27-22-21(31)20(30)19(29)12-33-22/h5-11,19-22,27,29-31H,1,12H2,2-4H3,(H2,26,28,32)/t19-,20-,21-,22-/m1/s1
Definition date:2021-05-14
Last modified:2021-06-04
Release date:2021-06-09
Identifier:N-{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl}-beta-D-ribopyranosylamine
ZO7
ZO7
Name:N-{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl}-beta-D-arabinopyranosylamine
Formula:C24 H30 Cl N3 O5
SMILES:C=C(C)c1cccc(c1)C(C)(C)NC(=O)Nc1cc(NC2OCC(O)C(O)C2O)c(Cl)cc1
InChi:InChI=1S/C24H30ClN3O5/c1-13(2)14-6-5-7-15(10-14)24(3,4)28-23(32)26-16-8-9-17(25)18(11-16)27-22-21(31)20(30)19(29)12-33-22/h5-11,19-22,27,29-31H,1,12H2,2-4H3,(H2,26,28,32)/t19-,20-,21+,22-/m1/s1
Definition date:2021-05-14
Last modified:2021-06-04
Release date:2021-06-09
Identifier:N-{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl}-beta-D-arabinopyranosylamine
ZOG
ZOG
Name:4-{4-[4-(3,4-difluorophenyl)piperidine-1-sulfonyl]phenyl}-4-oxobutanoic acid
Formula:C21 H21 F2 N O5 S
SMILES:O=S(=O)(c1ccc(cc1)C(=O)CCC(=O)O)N1CCC(CC1)c1ccc(F)c(F)c1
InChi:InChI=1S/C21H21F2NO5S/c22-18-6-3-16(13-19(18)23)14-9-11-24(12-10-14)30(28,29)17-4-1-15(2-5-17)20(25)7-8-21(26)27/h1-6,13-14H,7-12H2,(H,26,27)
Definition date:2021-05-14
Last modified:2021-06-04
Release date:2021-06-09
Identifier:4-{4-[4-(3,4-difluorophenyl)piperidine-1-sulfonyl]phenyl}-4-oxobutanoic acid
UYG
UYG
Name:(3S,6S)-3-[(1H-indol-3-yl)methyl]-6-(propan-2-yl)piperazine-2,5-dione
Formula:C16 H19 N3 O2
SMILES:c2cccc3c(CC1C(NC(C(=O)N1)C(C)C)=O)cnc23
InChi:InChI=1S/C16H19N3O2/c1-9(2)14-16(21)18-13(15(20)19-14)7-10-8-17-12-6-4-3-5-11(10)12/h3-6,8-9,13-14,17H,7H2,1-2H3,(H,18,21)(H,19,20)/t13-,14-/m0/s1
Definition date:2020-06-05
Last modified:2021-06-04
Release date:2021-06-09
Identifier:(3S,6S)-3-[(1H-indol-3-yl)methyl]-6-(propan-2-yl)piperazine-2,5-dione
UYM
UYM
Name:(3S,6S)-3,6-bis[(1H-indol-3-yl)methyl]piperazine-2,5-dione
Formula:C22 H20 N4 O2
SMILES:n4cc(CC3C(NC(Cc2c1c(cccc1)nc2)C(=O)N3)=O)c5c4cccc5
InChi:InChI=1S/C22H20N4O2/c27-21-19(9-13-11-23-17-7-3-1-5-15(13)17)25-22(28)20(26-21)10-14-12-24-18-8-4-2-6-16(14)18/h1-8,11-12,19-20,23-24H,9-10H2,(H,25,28)(H,26,27)/t19-,20-/m0/s1
Definition date:2020-06-05
Last modified:2021-06-04
Release date:2021-06-09
Identifier:(3S,6S)-3,6-bis[(1H-indol-3-yl)methyl]piperazine-2,5-dione
ZPV
ZPV
Name:N-[2-fluoro-4-(4-phenylpiperidine-1-sulfonyl)benzoyl]glycine
Formula:C20 H21 F N2 O5 S
SMILES:O=S(=O)(c1ccc(C(=O)NCC(=O)O)c(F)c1)N1CCC(CC1)c1ccccc1
InChi:InChI=1S/C20H21FN2O5S/c21-18-12-16(6-7-17(18)20(26)22-13-19(24)25)29(27,28)23-10-8-15(9-11-23)14-4-2-1-3-5-14/h1-7,12,15H,8-11,13H2,(H,22,26)(H,24,25)
Definition date:2021-05-18
Last modified:2021-06-04
Release date:2021-06-09
Identifier:N-[2-fluoro-4-(4-phenylpiperidine-1-sulfonyl)benzoyl]glycine
ZQ1
ZQ1
Name:N-{5-[4-(4-chlorophenyl)piperidine-1-sulfonyl]pyridine-2-carbonyl}glycine
Formula:C19 H20 Cl N3 O5 S
SMILES:O=S(=O)(c1ccc(nc1)C(=O)NCC(=O)O)N1CCC(CC1)c1ccc(Cl)cc1
InChi:InChI=1S/C19H20ClN3O5S/c20-15-3-1-13(2-4-15)14-7-9-23(10-8-14)29(27,28)16-5-6-17(21-11-16)19(26)22-12-18(24)25/h1-6,11,14H,7-10,12H2,(H,22,26)(H,24,25)
Definition date:2021-05-18
Last modified:2021-06-04
Release date:2021-06-09
Identifier:N-{5-[4-(4-chlorophenyl)piperidine-1-sulfonyl]pyridine-2-carbonyl}glycine
ZQA
ZQA
Name:4-ethyl-2-(1H-imidazol-5-yl)-1,3-thiazole
Formula:C8 H9 N3 S
SMILES:CCc1csc(n1)c1[NH]cnc1
InChi:InChI=1S/C8H9N3S/c1-2-6-4-12-8(11-6)7-3-9-5-10-7/h3-5H,2H2,1H3,(H,9,10)
Definition date:2021-05-19
Last modified:2021-06-04
Release date:2021-06-09
Identifier:4-ethyl-2-(1H-imidazol-5-yl)-1,3-thiazole
ZQD
ZQD
Name:3-[(2S)-1-(methanesulfonyl)pyrrolidin-2-yl]-5-methyl-1,2-oxazole
Formula:C9 H14 N2 O3 S
SMILES:CS(=O)(=O)N1CCCC1c1cc(C)on1
InChi:InChI=1S/C9H14N2O3S/c1-7-6-8(10-14-7)9-4-3-5-11(9)15(2,12)13/h6,9H,3-5H2,1-2H3/t9-/m0/s1
Definition date:2021-05-19
Last modified:2021-06-04
Release date:2021-06-09
Identifier:3-[(2S)-1-(methanesulfonyl)pyrrolidin-2-yl]-5-methyl-1,2-oxazole
ZQG
ZQG
Name:3-(1H-imidazol-2-yl)propan-1-amine
Formula:C6 H11 N3
SMILES:NCCCc1ncc[NH]1
InChi:InChI=1S/C6H11N3/c7-3-1-2-6-8-4-5-9-6/h4-5H,1-3,7H2,(H,8,9)
Definition date:2021-05-19
Last modified:2021-06-04
Release date:2021-06-09
Identifier:3-(1H-imidazol-2-yl)propan-1-amine
ZQJ
ZQJ
Name:2-methyl-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-3(2H)-one
Formula:C8 H11 N3 O
SMILES:O=C1C=C2CNCCC2=NN1C
InChi:InChI=1S/C8H11N3O/c1-11-8(12)4-6-5-9-3-2-7(6)10-11/h4,9H,2-3,5H2,1H3
Definition date:2021-05-19
Last modified:2021-06-04
Release date:2021-06-09
Identifier:2-methyl-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-3(2H)-one
ZQM
ZQM
Name:N-{2-[(propan-2-yl)sulfanyl]phenyl}urea
Formula:C10 H14 N2 O S
SMILES:CC(C)Sc1ccccc1NC(N)=O
InChi:InChI=1S/C10H14N2OS/c1-7(2)14-9-6-4-3-5-8(9)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13)
Definition date:2021-05-19
Last modified:2021-06-04
Release date:2021-06-09
Identifier:N-{2-[(propan-2-yl)sulfanyl]phenyl}urea
V0A
V0A
Name:(3E)-3-{(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dien-1-ylidene}-2H-pyrrole-2,4(3H)-dione
Formula:C22 H27 N O5
SMILES:C2(C)C1CC=C(C(O1)(C)OC2C(C)[C@H]=C(C)[C@H]=[C@H]/C(O)=C3/C(C=NC3=O)=O)C
InChi:InChI=1S/C22H27NO5/c1-12(6-8-16(24)19-17(25)11-23-21(19)26)10-13(2)20-15(4)18-9-7-14(3)22(5,27-18)28-20/h6-8,10-11,13,15,18,20,24H,9H2,1-5H3/b8-6+,12-10+,19-16+/t13-,15+,18-,20-,22-/m1/s1
Synonyms:Tirandamycin C
Definition date:2020-06-09
Last modified:2021-06-04
Release date:2021-06-09
Identifier:(3E)-3-{(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dien-1-ylidene}-2H-pyrrole-2,4(3H)-dione
EW3
EW3
Name:[(2~{R},3~{R},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)-1,3-diazinan-1-yl]-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
Formula:C9 H14 F N2 O8 P
SMILES:O[CH]1[CH](F)[CH](O[CH]1CO[P](O)(O)=O)N2CCC(=O)NC2=O
InChi:InChI=1S/C9H14FN2O8P/c10-6-7(14)4(3-19-21(16,17)18)20-8(6)12-2-1-5(13)11-9(12)15/h4,6-8,14H,1-3H2,(H,11,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
Definition date:2020-02-10
Last modified:2021-06-04
Release date:2021-06-09
Identifier:[(2~{R},3~{R},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)-1,3-diazinan-1-yl]-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
EWC
EWC
Name:[(2~{R},3~{S},5~{R})-5-[(5~{S})-7-azanyl-2,4,9-tris(oxidanylidene)-1,3,6,8-tetrazaspiro[4.4]non-7-en-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
Formula:C10 H14 N5 O9 P
SMILES:NC1=NC(=O)[C]2(N1)N([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C(=O)NC2=O
InChi:InChI=1S/C10H14N5O9P/c11-8-12-6(17)10(14-8)7(18)13-9(19)15(10)5-1-3(16)4(24-5)2-23-25(20,21)22/h3-5,16H,1-2H2,(H,13,18,19)(H2,20,21,22)(H3,11,12,14,17)/t3-,4+,5+,10+/m0/s1
Definition date:2020-02-12
Last modified:2021-06-04
Release date:2021-06-09
Identifier:[(2~{R},3~{S},5~{R})-5-[(5~{S})-7-azanyl-2,4,9-tris(oxidanylidene)-1,3,6,8-tetrazaspiro[4.4]non-7-en-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
G6U
G6U
Name:~{N}-[(~{E})-3-[3,5-bis(trifluoromethyl)phenyl]sulfinylprop-2-enyl]-3-methyl-butan-1-amine
Formula:C16 H19 F6 N O S
SMILES:CC(C)CCNCC=C[S](=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChi:InChI=1S/C16H19F6NOS/c1-11(2)4-6-23-5-3-7-25(24)14-9-12(15(17,18)19)8-13(10-14)16(20,21)22/h3,7-11,23H,4-6H2,1-2H3/b7-3+/t25-/m0/s1
Definition date:2020-08-03
Last modified:2021-06-04
Release date:2021-06-09
Identifier:~{N}-[(~{E})-3-[3,5-bis(trifluoromethyl)phenyl]sulfinylprop-2-enyl]-3-methyl-butan-1-amine
8Y9
8Y9
Name:[(2~{R},3~{S},5~{R})-5-[(5~{S})-5-carbamimidamido-2,4-bis(oxidanylidene)imidazolidin-1-yl]-3-oxidanyl-oxolan-2-yl]methy l dihydrogen phosphate
Formula:C9 H16 N5 O8 P
SMILES:NC(=N)N[CH]1N([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O
InChi:InChI=1S/C9H16N5O8P/c10-8(11)12-6-7(16)13-9(17)14(6)5-1-3(15)4(22-5)2-21-23(18,19)20/h3-6,15H,1-2H2,(H4,10,11,12)(H,13,16,17)(H2,18,19,20)/t3-,4+,5+,6-/m0/s1
Synonyms:(S)-Gh
Definition date:2017-11-07
Last modified:2021-06-04
Release date:2021-06-09
Identifier:[(2~{R},3~{S},5~{R})-5-[(5~{S})-5-carbamimidamido-2,4-bis(oxidanylidene)imidazolidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

233249

PDB entries from 2025-03-19

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