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A1ARO
A1ARO
Name:2-{3-[4-(methanesulfonyl)-2-methoxyanilino]prop-1-yn-1-yl}-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)-1H-indol-4-amine
Formula:C27 H31 F3 N4 O3 S
SMILES:CN1CCC(Nc2cccc3n(CC(F)(F)F)c(C#CCNc4ccc(cc4OC)S(C)(=O)=O)cc23)CC1
InChi:InChI=1S/C27H31F3N4O3S/c1-33-14-11-19(12-15-33)32-23-7-4-8-25-22(23)16-20(34(25)18-27(28,29)30)6-5-13-31-24-10-9-21(38(3,35)36)17-26(24)37-2/h4,7-10,16-17,19,31-32H,11-15,18H2,1-3H3
Definition date:2024-05-13
Last modified:2025-03-21
Release date:2025-03-26
Identifier:2-{3-[4-(methanesulfonyl)-2-methoxyanilino]prop-1-yn-1-yl}-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)-1H-indol-4-amine
A1H6A
A1H6A
Name:adamantane-1-carboxylic acid
Formula:C11 H16 O2
SMILES:OC(=O)C12CC3CC(CC(C3)C1)C2
InChi:InChI=1S/C11H16O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13)/t7-,8+,9-,11-
Definition date:2024-03-14
Last modified:2025-03-21
Release date:2025-03-26
Identifier:adamantane-1-carboxylic acid
A1H7R
A1H7R
Name:(2S)-1-(4-bromophenyl)propan-2-amine
Formula:C9 H12 Br N
SMILES:C[CH](N)Cc1ccc(Br)cc1
InChi:InChI=1S/C9H12BrN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3
Synonyms:N,N'-(9-{[4-(dimethylamino)phenyl]amino}acridine-3,6-diyl)bis(3-pyrrolidin-1-ylpropanamide)
Definition date:2024-04-05
Last modified:2025-03-21
Release date:2025-03-26
Identifier:(2~{S})-1-(4-bromophenyl)propan-2-amine
A1L7S
A1L7S
Name:5-[(2~{S})-1-cyclohexylsulfonylpiperidin-2-yl]-3-[3-(3,4-dimethoxyphenyl)propyl]-1,2,4-oxadiazole
Formula:C24 H35 N3 O5 S
SMILES:COc1ccc(CCCc2noc(n2)[CH]3CCCCN3[S](=O)(=O)C4CCCCC4)cc1OC
InChi:InChI=1S/C24H35N3O5S/c1-30-21-15-14-18(17-22(21)31-2)9-8-13-23-25-24(32-26-23)20-12-6-7-16-27(20)33(28,29)19-10-4-3-5-11-19/h14-15,17,19-20H,3-13,16H2,1-2H3/t20-/m0/s1
Definition date:2025-02-21
Last modified:2025-03-21
Release date:2025-03-26
Identifier:5-[(2~{S})-1-cyclohexylsulfonylpiperidin-2-yl]-3-[3-(3,4-dimethoxyphenyl)propyl]-1,2,4-oxadiazole
A1L8M
A1L8M
Name:[(2S)-1-oxidanyl-3-[(E)-tetradec-9-enoyl]oxy-propan-2-yl] (Z)-pentadec-9-enoate
Formula:C32 H58 O5
SMILES:CCCCCC=CCCCCCCCC(=O)O[CH](CO)COC(=O)CCCCCCCC=CCCCC
InChi:InChI=1S/C32H58O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(35)37-30(28-33)29-36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h10-13,30,33H,3-9,14-29H2,1-2H3/b12-10+,13-11-/t30-/m0/s1
Definition date:2025-03-07
Last modified:2025-03-21
Release date:2025-03-26
Identifier:[(2~{S})-1-oxidanyl-3-[(~{E})-tetradec-9-enoyl]oxy-propan-2-yl] (~{Z})-pentadec-9-enoate
A1AXE
A1AXE
Name:1-methyl-1H-indole-6-carboxylic acid
Formula:C10 H9 N O2
SMILES:O=C(O)c1ccc2ccn(C)c2c1
InChi:InChI=1S/C10H9NO2/c1-11-5-4-7-2-3-8(10(12)13)6-9(7)11/h2-6H,1H3,(H,12,13)
Definition date:2024-07-10
Last modified:2025-03-21
Release date:2025-03-26
Identifier:1-methyl-1H-indole-6-carboxylic acid
A1AXF
A1AXF
Name:1-[5-chloro-4-(difluoromethyl)pyridin-2-yl]piperazine
Formula:C10 H12 Cl F2 N3
SMILES:FC(F)c1cc(ncc1Cl)N1CCNCC1
InChi:InChI=1S/C10H12ClF2N3/c11-8-6-15-9(5-7(8)10(12)13)16-3-1-14-2-4-16/h5-6,10,14H,1-4H2
Definition date:2024-07-10
Last modified:2025-03-21
Release date:2025-03-26
Identifier:1-[5-chloro-4-(difluoromethyl)pyridin-2-yl]piperazine
A1AXR
A1AXR
Name:[3-(4-methylphenyl)-1H-pyrazol-1-yl]acetic acid
Formula:C12 H12 N2 O2
SMILES:OC(=O)Cn1ccc(n1)c1ccc(C)cc1
InChi:InChI=1S/C12H12N2O2/c1-9-2-4-10(5-3-9)11-6-7-14(13-11)8-12(15)16/h2-7H,8H2,1H3,(H,15,16)
Definition date:2024-07-11
Last modified:2025-03-21
Release date:2025-03-26
Identifier:[3-(4-methylphenyl)-1H-pyrazol-1-yl]acetic acid
A1AXV
A1AXV
Name:N-(3-methylphenyl)thiourea
Formula:C8 H10 N2 S
SMILES:S=C(N)Nc1cc(C)ccc1
InChi:InChI=1S/C8H10N2S/c1-6-3-2-4-7(5-6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)
Definition date:2024-07-11
Last modified:2025-03-21
Release date:2025-03-26
Identifier:N-(3-methylphenyl)thiourea
A1AXY
A1AXY
Name:N-[(1R,2S,4R)-bicyclo[2.2.1]heptan-2-yl]-N'-[2-(pyridin-2-yl)ethyl]thiourea
Formula:C15 H21 N3 S
SMILES:S=C(NCCc1ccccn1)NC1CC2CCC1C2
InChi:InChI=1S/C15H21N3S/c19-15(17-8-6-13-3-1-2-7-16-13)18-14-10-11-4-5-12(14)9-11/h1-3,7,11-12,14H,4-6,8-10H2,(H2,17,18,19)/t11-,12?,14?/m1/s1
Definition date:2024-07-11
Last modified:2025-03-21
Release date:2025-03-26
Identifier:N-[(1R,2S,4R)-bicyclo[2.2.1]heptan-2-yl]-N'-[2-(pyridin-2-yl)ethyl]thiourea
A1AYF
A1AYF
Name:(3aR,7aS)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
Formula:C8 H9 N O2
SMILES:O=C1NC(=O)C2CC=CCC12
InChi:InChI=1S/C8H9NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-2,5-6H,3-4H2,(H,9,10,11)/t5-,6+
Definition date:2024-07-11
Last modified:2025-03-21
Release date:2025-03-26
Identifier:(3aR,7aS)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
A1AYU
A1AYU
Name:2-phenyl-5-(trifluoromethyl)-1,2-dihydro-3H-pyrazol-3-one
Formula:C10 H7 F3 N2 O
SMILES:FC(F)(F)C1=CC(=O)N(N1)c1ccccc1
InChi:InChI=1S/C10H7F3N2O/c11-10(12,13)8-6-9(16)15(14-8)7-4-2-1-3-5-7/h1-6,14H
Definition date:2024-07-11
Last modified:2025-03-21
Release date:2025-03-26
Identifier:2-phenyl-5-(trifluoromethyl)-1,2-dihydro-3H-pyrazol-3-one
A1AYZ
A1AYZ
Name:5-methyl-2-(trifluoromethyl)furan-3-carboxamide
Formula:C7 H6 F3 N O2
SMILES:O=C(N)c1cc(C)oc1C(F)(F)F
InChi:InChI=1S/C7H6F3NO2/c1-3-2-4(6(11)12)5(13-3)7(8,9)10/h2H,1H3,(H2,11,12)
Definition date:2024-07-11
Last modified:2025-03-21
Release date:2025-03-26
Identifier:5-methyl-2-(trifluoromethyl)furan-3-carboxamide
A1B0W
A1B0W
Name:N-[3-(azepan-1-yl)propyl]-5-methyl-4-oxo-4,5-dihydrothieno[3,2-c]quinoline-2-carboxamide
Formula:C22 H27 N3 O2 S
SMILES:O=C(NCCCN1CCCCCC1)c1cc2C(=O)N(C)c3ccccc3c2s1
InChi:InChI=1S/C22H27N3O2S/c1-24-18-10-5-4-9-16(18)20-17(22(24)27)15-19(28-20)21(26)23-11-8-14-25-12-6-2-3-7-13-25/h4-5,9-10,15H,2-3,6-8,11-14H2,1H3,(H,23,26)
Definition date:2025-03-18
Last modified:2025-03-21
Release date:2025-03-26
Identifier:N-[3-(azepan-1-yl)propyl]-5-methyl-4-oxo-4,5-dihydrothieno[3,2-c]quinoline-2-carboxamide
R06
R06
Name:1-[3,5-bis(2-chloranylethanoyl)-1,3,5-triazinan-1-yl]-2-chloranyl-ethanone
Formula:C9 H12 Cl3 N3 O3
SMILES:ClCC(=O)N1CN(CN(C1)C(=O)CCl)C(=O)CCl
InChi:InChI=1S/C9H12Cl3N3O3/c10-1-7(16)13-4-14(8(17)2-11)6-15(5-13)9(18)3-12/h1-6H2
Definition date:2022-11-21
Last modified:2025-03-21
Release date:2025-03-26
Identifier:1-[3,5-bis(2-chloranylethanoyl)-1,3,5-triazinan-1-yl]-2-chloranyl-ethanone
7ON
7ON
Name:(3~{S},3~{a}~{S},6~{a}~{R})-2-[(2~{S})-2-cyclohexyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]ethanoyl]-~{N}-[(2~{S},3~{R})-4-(cyclopentylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide
Formula:C31 H46 F3 N5 O6
SMILES:O[CH]([CH](C[CH]1CCNC1=O)NC(=O)[CH]2[CH]3CCC[CH]3CN2C(=O)[CH](NC(=O)C(F)(F)F)C4CCCCC4)C(=O)NC5CCCC5
InChi:InChI=1S/C31H46F3N5O6/c32-31(33,34)30(45)38-23(17-7-2-1-3-8-17)29(44)39-16-19-9-6-12-21(19)24(39)27(42)37-22(15-18-13-14-35-26(18)41)25(40)28(43)36-20-10-4-5-11-20/h17-25,40H,1-16H2,(H,35,41)(H,36,43)(H,37,42)(H,38,45)/t18-,19-,21-,22-,23-,24-,25+/m0/s1
Definition date:2023-03-01
Last modified:2025-03-21
Release date:2023-04-05
Identifier:(3~{S},3~{a}~{S},6~{a}~{R})-2-[(2~{S})-2-cyclohexyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]ethanoyl]-~{N}-[(2~{S},3~{R})-4-(cyclopentylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide
OOI
OOI
Name:4-fluorosalicyclic acid
Formula:C7 H5 F O3
SMILES:OC(=O)c1ccc(F)cc1O
InChi:InChI=1S/C7H5FO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)
Synonyms:4-fluoranyl-2-oxidanyl-benzoic acid
Definition date:2022-09-15
Last modified:2025-03-21
Release date:2025-03-26
Identifier:4-fluoranyl-2-oxidanyl-benzoic acid
7Y8
7Y8
Name:3-[(2R)-2-azanyl-1-oxidanyl-propyl]phenol
Formula:C9 H13 N O2
SMILES:C[CH](N)[CH](O)c1cccc(O)c1
InChi:InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/t6-,9?/m1/s1
Definition date:2021-11-02
Last modified:2025-03-21
Release date:2025-03-26
Identifier:3-[(2~{R})-2-azanyl-1-oxidanyl-propyl]phenol
J23
J23
Name:3-[(2S)-2-azanyl-1-oxidanyl-propyl]phenol
Formula:C9 H13 N O2
SMILES:C[CH](N)[CH](O)c1cccc(O)c1
InChi:InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/t6-,9+/m0/s1
Definition date:2021-03-24
Last modified:2025-03-21
Release date:2025-03-26
Identifier:3-[(2~{S})-2-azanyl-1-oxidanyl-propyl]phenol
9CP
9CP
Name:(2S,5R)-1-formyl-4-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydropyridine-2-carboxamide
Formula:C8 H13 N3 O6 S
SMILES:O=CN1CC(NOS(=O)(=O)O)C(C)=CC1C(N)=O
InChi:InChI=1S/C8H13N3O6S/c1-5-2-7(8(9)13)11(4-12)3-6(5)10-17-18(14,15)16/h2,4,6-7,10H,3H2,1H3,(H2,9,13)(H,14,15,16)/t6-,7-/m0/s1
Definition date:2017-04-19
Last modified:2025-03-19
Release date:2017-06-07
Identifier:(2S,5R)-1-formyl-4-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydropyridine-2-carboxamide
A1ELZ
A1ELZ
Name:[(2R,3R,4R,5R)-5-[2-azanyl-6-(methylamino)purin-9-yl]-4-fluoranyl-4-(fluoranylmethyl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
Formula:C12 H17 F2 N6 O6 P
SMILES:CNc1nc(N)nc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[C]3(F)CF
InChi:InChI=1S/C12H17F2N6O6P/c1-16-8-6-9(19-11(15)18-8)20(4-17-6)10-12(14,3-13)7(21)5(26-10)2-25-27(22,23)24/h4-5,7,10,21H,2-3H2,1H3,(H2,22,23,24)(H3,15,16,18,19)/t5-,7-,10-,12-/m1/s1
Definition date:2025-02-13
Last modified:2025-03-17
Release date:2025-03-19
Identifier:[(2~{R},3~{R},4~{R},5~{R})-5-[2-azanyl-6-(methylamino)purin-9-yl]-4-fluoranyl-4-(fluoranylmethyl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
A1EEZ
A1EEZ
Name:(2~{R},3~{R},4~{S},5~{R})-2-acetamido-3,4,5,6-tetrakis(oxidanyl)hexanoic acid
Formula:C8 H15 N O7
SMILES:CC(=O)N[CH]([CH](O)[CH](O)[CH](O)CO)C(O)=O
InChi:InChI=1S/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16)/t4-,5?,6+,7+/m0/s1
Synonyms:2-(acetylamino)-2-deoxy-D-gluconic acid
Definition date:2024-11-01
Last modified:2025-03-14
Release date:2025-03-19
Identifier:(2~{R},3~{R},4~{S},5~{R})-2-acetamido-3,4,5,6-tetrakis(oxidanyl)hexanoic acid
A1ITU
A1ITU
Name:(4S)-4-[(1R)-2-[2-(3-methoxyphenyl)propan-2-ylamino]-1-oxidanyl-ethyl]-16-propyl-3,16-diazatricyclo[16.3.1.1^{6,10}]tricosa-1(21),6,8,10(23),18(22),19-hexaene-2,17-dione
Formula:C36 H47 N3 O4
SMILES:CCCN1CCCCCc2cccc(C[CH](NC(=O)c3cccc(c3)C1=O)[CH](O)CNC(C)(C)c4cccc(OC)c4)c2
InChi:InChI=1S/C36H47N3O4/c1-5-19-39-20-8-6-7-12-26-13-9-14-27(21-26)22-32(38-34(41)28-15-10-16-29(23-28)35(39)42)33(40)25-37-36(2,3)30-17-11-18-31(24-30)43-4/h9-11,13-18,21,23-24,32-33,37,40H,5-8,12,19-20,22,25H2,1-4H3,(H,38,41)/t32-,33+/m0/s1
Definition date:2024-11-12
Last modified:2025-03-14
Release date:2025-03-19
Identifier:(4~{S})-4-[(1~{R})-2-[2-(3-methoxyphenyl)propan-2-ylamino]-1-oxidanyl-ethyl]-16-propyl-3,16-diazatricyclo[16.3.1.1^{6,10}]tricosa-1(21),6,8,10(23),18(22),19-hexaene-2,17-dione
A1AHA
A1AHA
Name:TMC-95B
Formula:C33 H40 N6 O10
SMILES:CCCNC(=O)[CH]1NC(=O)[CH](CC(N)=O)NC(=O)[CH](Cc2ccc(O)c(c2)c3cccc4c3NC(=O)[C]4(O)[CH]1O)NC(=O)C(=O)[CH](C)CC
InChi:InChI=1S/C33H40N6O10/c1-4-11-35-30(46)25-27(43)33(49)19-8-6-7-17(24(19)39-32(33)48)18-12-16(9-10-22(18)40)13-20(37-31(47)26(42)15(3)5-2)28(44)36-21(14-23(34)41)29(45)38-25/h6-10,12,15,20-21,25,27,40,43,49H,4-5,11,13-14H2,1-3H3,(H2,34,41)(H,35,46)(H,36,44)(H,37,47)(H,38,45)(H,39,48)/t15-,20-,21+,25+,27-,33-/m0/s1
Definition date:2024-03-06
Last modified:2025-03-14
Release date:2025-03-19
A1AIE
A1AIE
Name:N-{(4M)-4-[5-(aminomethyl)thiophen-2-yl]quinolin-8-yl}-4-[(propan-2-yl)oxy]benzamide
Formula:C24 H23 N3 O2 S
SMILES:NCc1ccc(s1)c1ccnc2c1cccc2NC(=O)c1ccc(OC(C)C)cc1
InChi:InChI=1S/C24H23N3O2S/c1-15(2)29-17-8-6-16(7-9-17)24(28)27-21-5-3-4-20-19(12-13-26-23(20)21)22-11-10-18(14-25)30-22/h3-13,15H,14,25H2,1-2H3,(H,27,28)
Definition date:2024-03-18
Last modified:2025-03-14
Release date:2025-03-19
Identifier:N-{(4M)-4-[5-(aminomethyl)thiophen-2-yl]quinolin-8-yl}-4-[(propan-2-yl)oxy]benzamide

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PDB entries from 2025-07-09

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