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A1BVL
A1BVL
Name:5-(pyridin-4-yl)-3-[4-(pyrimidin-2-yl)piperazin-1-yl]pyridazine
Formula:C17 H17 N7
SMILES:c1nc(ncc1)N1CCN(CC1)c1cc(cnn1)c1ccncc1
InChi:InChI=1S/C17H17N7/c1-4-19-17(20-5-1)24-10-8-23(9-11-24)16-12-15(13-21-22-16)14-2-6-18-7-3-14/h1-7,12-13H,8-11H2
Definition date:2025-01-30
Last modified:2025-03-28
Release date:2025-04-02
Identifier:5-(pyridin-4-yl)-3-[4-(pyrimidin-2-yl)piperazin-1-yl]pyridazine
A1BVM
A1BVM
Name:5-(pyridin-4-yl)-3-[4-(pyridin-4-yl)piperazin-1-yl]pyridazine
Formula:C18 H18 N6
SMILES:n1nc(cc(c1)c1ccncc1)N1CCN(CC1)c1ccncc1
InChi:InChI=1S/C18H18N6/c1-5-19-6-2-15(1)16-13-18(22-21-14-16)24-11-9-23(10-12-24)17-3-7-20-8-4-17/h1-8,13-14H,9-12H2
Definition date:2025-01-30
Last modified:2025-03-28
Release date:2025-04-02
Identifier:5-(pyridin-4-yl)-3-[4-(pyridin-4-yl)piperazin-1-yl]pyridazine
A1BXY
A1BXY
Name:prop-2-ynoic acid
Formula:C3 H2 O2
SMILES:C#CC(=O)O
InChi:InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)
Definition date:2025-02-21
Last modified:2025-03-28
Release date:2025-04-02
Identifier:prop-2-ynoic acid
A1BZP
A1BZP
Name:3-fluoro-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzene-1-sulfonamide
Formula:C12 H14 F N3 O2 S
SMILES:Cc1nn(C)c(C)c1NS(=O)(=O)c1cccc(F)c1
InChi:InChI=1S/C12H14FN3O2S/c1-8-12(9(2)16(3)14-8)15-19(17,18)11-6-4-5-10(13)7-11/h4-7,15H,1-3H3
Definition date:2025-03-11
Last modified:2025-03-28
Release date:2025-04-02
Identifier:3-fluoro-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzene-1-sulfonamide
A1BZQ
A1BZQ
Name:N-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylpropanamide
Formula:C11 H18 N2 O S
SMILES:Cc1nc(C)sc1C(C)NC(=O)C(C)C
InChi:InChI=1S/C11H18N2OS/c1-6(2)11(14)13-8(4)10-7(3)12-9(5)15-10/h6,8H,1-5H3,(H,13,14)
Definition date:2025-03-11
Last modified:2025-03-28
Release date:2025-04-02
Identifier:N-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylpropanamide
A1EAD
A1EAD
Name:5-[3-(1-methylcyclopropyl)propyl]-1~{H}-pyrano[2,3-d]pyrimidine-2,4,7-trione
Formula:C14 H16 N2 O4
SMILES:CC1(CCCC2=CC(=O)OC3=C2C(=O)NC(=O)N3)CC1
InChi:InChI=1S/C14H16N2O4/c1-14(5-6-14)4-2-3-8-7-9(17)20-12-10(8)11(18)15-13(19)16-12/h7H,2-6H2,1H3,(H2,15,16,18,19)
Synonyms:SCH-900271
Definition date:2024-08-06
Last modified:2025-03-28
Release date:2025-04-02
Identifier:5-[3-(1-methylcyclopropyl)propyl]-1~{H}-pyrano[2,3-d]pyrimidine-2,4,7-trione
A1EEN
A1EEN
Name:[4-[[2,4,6-tris(oxidanylidene)-1,3-diazinan-5-ylidene]methyl]phenyl] (2~{S})-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
Formula:C25 H25 N3 O7
SMILES:CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)Oc2ccc(cc2)C=C3C(=O)NC(=O)NC3=O
InChi:InChI=1S/C25H25N3O7/c1-15(2)12-20(26-25(33)34-14-17-6-4-3-5-7-17)23(31)35-18-10-8-16(9-11-18)13-19-21(29)27-24(32)28-22(19)30/h3-11,13,15,20H,12,14H2,1-2H3,(H,26,33)(H2,27,28,29,30,32)/t20-/m0/s1
Definition date:2024-10-22
Last modified:2025-03-28
Release date:2025-04-02
Identifier:[4-[[2,4,6-tris(oxidanylidene)-1,3-diazinan-5-ylidene]methyl]phenyl] (2~{S})-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
A1EFU
A1EFU
Name:(4~{E},16~{E},26~{E})-2-methoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-4,6,8,10,12,14,16,18,20,22,26,30-dodecaen-3-one
Formula:C41 H58 O2
SMILES:COC(C)(C)C(=O)C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C
InChi:InChI=1S/C41H58O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h12-13,15-16,18-21,23-27,29-32H,14,17,22,28H2,1-11H3
Synonyms:Spheroidenone
Definition date:2024-11-15
Last modified:2025-03-28
Release date:2025-04-02
Identifier:(4~{E},16~{E},26~{E})-2-methoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-4,6,8,10,12,14,16,18,20,22,26,30-dodecaen-3-one
A1EGQ
A1EGQ
Name:6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-pyridin-3-yl-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione
Formula:C23 H15 Cl F3 N7 O2
SMILES:Cn1cc2cc(NC3=NC(=O)N(C(=O)N3Cc4cc(F)c(F)cc4F)c5cccnc5)c(Cl)cc2n1
InChi:InChI=1S/C23H15ClF3N7O2/c1-32-10-13-6-20(15(24)7-19(13)31-32)29-21-30-22(35)34(14-3-2-4-28-9-14)23(36)33(21)11-12-5-17(26)18(27)8-16(12)25/h2-10H,11H2,1H3,(H,29,30,35)
Definition date:2024-12-02
Last modified:2025-03-28
Release date:2025-04-02
Identifier:6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-pyridin-3-yl-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione
A1EGR
A1EGR
Name:3-[[(6E)-6-(6-chloranyl-2-methyl-indazol-5-yl)imino-3-[5-(2-methoxyethoxy)pyridin-3-yl]-2,4-bis(oxidanylidene)-1,3,5-triazinan-1-yl]methyl]-4-methyl-benzenecarbonitrile
Formula:C28 H25 Cl N8 O4
SMILES:COCCOc1cncc(c1)N2C(=O)NC(=Nc3cc4cn(C)nc4cc3Cl)N(Cc5cc(ccc5C)C#N)C2=O
InChi:InChI=1S/C28H25ClN8O4/c1-17-4-5-18(12-30)8-19(17)16-36-26(32-25-9-20-15-35(2)34-24(20)11-23(25)29)33-27(38)37(28(36)39)21-10-22(14-31-13-21)41-7-6-40-3/h4-5,8-11,13-15H,6-7,16H2,1-3H3,(H,32,33,38)
Definition date:2024-12-02
Last modified:2025-03-28
Release date:2025-04-02
Identifier:3-[[(6~{E})-6-(6-chloranyl-2-methyl-indazol-5-yl)imino-3-[5-(2-methoxyethoxy)pyridin-3-yl]-2,4-bis(oxidanylidene)-1,3,5-triazinan-1-yl]methyl]-4-methyl-benzenecarbonitrile
A1EGS
A1EGS
Name:4-[4-chloranyl-2-[[(6E)-6-(6-chloranyl-2-methyl-indazol-5-yl)imino-3-(5-methylpyridin-3-yl)-2,4-bis(oxidanylidene)-1,3,5-triazinan-1-yl]methyl]-5-fluoranyl-phenoxy]-2-fluoranyl-benzenecarbonitrile
Formula:C31 H20 Cl2 F2 N8 O3
SMILES:Cn1cc2cc(N=C3NC(=O)N(C(=O)N3Cc4cc(Cl)c(F)cc4Oc5ccc(C#N)c(F)c5)c6cncc(C)c6)c(Cl)cc2n1
InChi:InChI=1S/C31H20Cl2F2N8O3/c1-16-5-20(13-37-12-16)43-30(44)39-29(38-27-7-18-14-41(2)40-26(18)9-23(27)33)42(31(43)45)15-19-6-22(32)25(35)10-28(19)46-21-4-3-17(11-36)24(34)8-21/h3-10,12-14H,15H2,1-2H3,(H,38,39,44)
Definition date:2024-12-02
Last modified:2025-03-28
Release date:2025-04-02
Identifier:4-[4-chloranyl-2-[[(6~{E})-6-(6-chloranyl-2-methyl-indazol-5-yl)imino-3-(5-methylpyridin-3-yl)-2,4-bis(oxidanylidene)-1,3,5-triazinan-1-yl]methyl]-5-fluoranyl-phenoxy]-2-fluoranyl-benzenecarbonitrile
A1EKR
A1EKR
Name:4-[5-chloranyl-2-[[3-[(dimethylamino)methyl]phenyl]amino]pyrimidin-4-yl]-~{N}-morpholin-4-yl-thiophene-2-carboxamide
Formula:C22 H25 Cl N6 O2 S
SMILES:CN(C)Cc1cccc(Nc2ncc(Cl)c(n2)c3csc(c3)C(=O)NN4CCOCC4)c1
InChi:InChI=1S/C22H25ClN6O2S/c1-28(2)13-15-4-3-5-17(10-15)25-22-24-12-18(23)20(26-22)16-11-19(32-14-16)21(30)27-29-6-8-31-9-7-29/h3-5,10-12,14H,6-9,13H2,1-2H3,(H,27,30)(H,24,25,26)
Definition date:2025-01-25
Last modified:2025-03-28
Release date:2025-04-02
Identifier:4-[5-chloranyl-2-[[3-[(dimethylamino)methyl]phenyl]amino]pyrimidin-4-yl]-~{N}-morpholin-4-yl-thiophene-2-carboxamide
A1LZY
A1LZY
Name:1-(4-fluorophenyl)-6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
Formula:C30 H29 F N4 O4
SMILES:CCC(CC)c1nn(c2ccc(F)cc2)c3nc(OCCc4nc(oc4C)c5ccccc5)cc(C(O)=O)c13
InChi:InChI=1S/C30H29FN4O4/c1-4-19(5-2)27-26-23(30(36)37)17-25(33-28(26)35(34-27)22-13-11-21(31)12-14-22)38-16-15-24-18(3)39-29(32-24)20-9-7-6-8-10-20/h6-14,17,19H,4-5,15-16H2,1-3H3,(H,36,37)
Definition date:2024-03-31
Last modified:2025-03-28
Release date:2025-04-02
Identifier:1-(4-fluorophenyl)-6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
A1I4H
A1I4H
Name:9-[(3~{R},4~{R})-1-(3-azanylpropanoyl)-4-oxidanyl-pyrrolidin-3-yl]-1,3-dimethyl-purine-2,6-dione
Formula:C14 H20 N6 O4
SMILES:CN1C(=O)N(C)c2n(cnc2C1=O)[CH]3CN(C[CH]3O)C(=O)CCN
InChi:InChI=1S/C14H20N6O4/c1-17-12-11(13(23)18(2)14(17)24)16-7-20(12)8-5-19(6-9(8)21)10(22)3-4-15/h7-9,21H,3-6,15H2,1-2H3/t8-,9-/m1/s1
Definition date:2025-02-24
Last modified:2025-03-28
Release date:2025-04-02
Identifier:9-[(3~{R},4~{R})-1-(3-azanylpropanoyl)-4-oxidanyl-pyrrolidin-3-yl]-1,3-dimethyl-purine-2,6-dione
A1I6V
A1I6V
Name:1-[(6~{R})-3,3-diethanoyl-6-methyl-cyclohexa-1,4-dien-1-yl]ethanone
Formula:C13 H16 O3
SMILES:C[CH]1C=CC(C=C1C(C)=O)(C(C)=O)C(C)=O
InChi:InChI=1S/C13H16O3/c1-8-5-6-13(10(3)15,11(4)16)7-12(8)9(2)14/h5-8H,1-4H3/t8-/m1/s1
Definition date:2025-03-18
Last modified:2025-03-28
Release date:2025-04-02
Identifier:1-[(6~{R})-3,3-diethanoyl-6-methyl-cyclohexa-1,4-dien-1-yl]ethanone
A1IUH
A1IUH
Name:3,5-dimethyl-4-(3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-1-yl)benzamide
Formula:C19 H22 N2 O2
SMILES:Cc1[nH]c(c2CCCCC(=O)c12)c3c(C)cc(cc3C)C(N)=O
InChi:InChI=1S/C19H22N2O2/c1-10-8-13(19(20)23)9-11(2)16(10)18-14-6-4-5-7-15(22)17(14)12(3)21-18/h8-9,21H,4-7H2,1-3H3,(H2,20,23)
Definition date:2024-11-19
Last modified:2025-03-28
Release date:2025-04-02
Identifier:3,5-dimethyl-4-(3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-1-yl)benzamide
A1IUY
A1IUY
Name:~{N}-[2-methyl-3-(3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-1-yl)phenyl]methanesulfonamide
Formula:C18 H22 N2 O3 S
SMILES:Cc1[nH]c(c2CCCCC(=O)c12)c3cccc(N[S](C)(=O)=O)c3C
InChi:InChI=1S/C18H22N2O3S/c1-11-13(8-6-9-15(11)20-24(3,22)23)18-14-7-4-5-10-16(21)17(14)12(2)19-18/h6,8-9,19-20H,4-5,7,10H2,1-3H3
Definition date:2024-11-21
Last modified:2025-03-28
Release date:2025-04-02
Identifier:~{N}-[2-methyl-3-(3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-1-yl)phenyl]methanesulfonamide
A1IUZ
A1IUZ
Name:3-methyl-1-(2-methylphenyl)-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-4-one
Formula:C17 H19 N O
SMILES:Cc1[nH]c(c2CCCCC(=O)c12)c3ccccc3C
InChi:InChI=1S/C17H19NO/c1-11-7-3-4-8-13(11)17-14-9-5-6-10-15(19)16(14)12(2)18-17/h3-4,7-8,18H,5-6,9-10H2,1-2H3
Definition date:2024-11-21
Last modified:2025-03-28
Release date:2025-04-02
Identifier:3-methyl-1-(2-methylphenyl)-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrol-4-one
ZGW
ZGW
Name:Nirmatrelvir
Formula:C23 H32 F3 N5 O4
SMILES:CC1(C)C2C(C(=O)NC(C#N)CC3CCNC3=O)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C
InChi:InChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t11-,12-,13-,14-,15-,16+/m0/s1
Synonyms:(1R,2S,5S)-N-{(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
Definition date:2023-03-09
Last modified:2025-03-27
Release date:2023-07-12
Identifier:(1R,2S,5S)-N-{(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CFX
CFX
Name:CEFOXITIN
Formula:C16 H17 N3 O7 S2
SMILES:O=C(O)C=1N2C(=O)C(NC(=O)Cc3cccs3)(OC)C2SCC=1COC(N)=O
InChi:InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1
Definition date:2001-02-16
Last modified:2025-03-27
Identifier:(1S,6R,7S)-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
1NJ
1NJ
Name:2-{2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid
Formula:C28 H31 N5 O6
SMILES:O=C(O)c3c(c1c(nc(OC)cc1)C(=O)Nc2ccc(C(=[N@H])N)cc2)ccc(C(=O)NC(C(C)(C)C)CO)c3
InChi:InChI=1S/C28H31N5O6/c1-28(2,3)21(14-34)32-25(35)16-7-10-18(20(13-16)27(37)38)19-11-12-22(39-4)33-23(19)26(36)31-17-8-5-15(6-9-17)24(29)30/h5-13,21,34H,14H2,1-4H3,(H3,29,30)(H,31,36)(H,32,35)(H,37,38)/t21-/m1/s1
Definition date:2013-04-05
Last modified:2025-03-27
Release date:2013-08-21
Identifier:2-{2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid
ONO
ONO
Name:2-[2-({[4-(DIAMINOMETHYL)PHENYL]AMINO}CARBONYL)-6-METHOXYPYRIDIN-3-YL]-5-{[(1-FORMYL-2,2-DIMETHYLPROPYL)AMINO]CARBONYL}BENZOIC ACID
Formula:C28 H31 N5 O6
SMILES:O=CC(NC(=O)c3ccc(c1c(nc(OC)cc1)C(=O)Nc2ccc(cc2)C(N)N)c(C(=O)O)c3)C(C)(C)C
InChi:InChI=1S/C28H31N5O6/c1-28(2,3)21(14-34)32-25(35)16-7-10-18(20(13-16)27(37)38)19-11-12-22(39-4)33-23(19)26(36)31-17-8-5-15(6-9-17)24(29)30/h5-14,21,24H,29-30H2,1-4H3,(H,31,36)(H,32,35)(H,37,38)/t21-/m1/s1
Definition date:2005-10-11
Last modified:2025-03-27
Identifier:2-(2-{[4-(diaminomethyl)phenyl]carbamoyl}-6-methoxypyridin-3-yl)-5-{[(1S)-1-formyl-2,2-dimethylpropyl]carbamoyl}benzoic acid
6GS
6GS
Name:2'-deoxy-2'-fluoro-2'-methyluridine 5'-(trihydrogen diphosphate)
Formula:C10 H15 F N2 O11 P2
SMILES:O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(F)(C2O)C
InChi:InChI=1S/C10H15FN2O11P2/c1-10(11)7(15)5(4-22-26(20,21)24-25(17,18)19)23-8(10)13-3-2-6(14)12-9(13)16/h2-3,5,7-8,15H,4H2,1H3,(H,20,21)(H,12,14,16)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1
Definition date:2014-10-30
Last modified:2025-03-25
Release date:2015-02-11
Identifier:2'-deoxy-2'-fluoro-2'-methyluridine 5'-(trihydrogen diphosphate)
DAB
DAB
Name:2,4-DIAMINOBUTYRIC ACID
Formula:C4 H10 N2 O2
SMILES:O=C(O)C(N)CCN
InChi:InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1
Definition date:1999-07-08
Last modified:2025-03-24
Identifier:(2S)-2,4-diaminobutanoic acid
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

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PDB entries from 2025-06-25

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