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WQ9
WQ9
Name:1-[(5~{R})-2-(4-bromanyl-3-fluoranyl-phenyl)sulfonyl-2,7-diazaspiro[4.4]nonan-7-yl]-2-chloranyl-ethanone
Formula:C15 H17 Br Cl F N2 O3 S
SMILES:Fc1cc(ccc1Br)[S](=O)(=O)N2CC[C]3(CCN(C3)C(=O)CCl)C2
InChi:InChI=1S/C15H17BrClFN2O3S/c16-12-2-1-11(7-13(12)18)24(22,23)20-6-4-15(10-20)3-5-19(9-15)14(21)8-17/h1-2,7H,3-6,8-10H2/t15-/m1/s1
Definition date:2023-10-10
Last modified:2025-04-11
Release date:2025-04-16
Identifier:1-[(5~{R})-2-(4-bromanyl-3-fluoranyl-phenyl)sulfonyl-2,7-diazaspiro[4.4]nonan-7-yl]-2-chloranyl-ethanone
XFQ
XFQ
Name:furanodienone
Formula:C15 H18 O2
SMILES:CC1=CC(=O)c2c(C)coc2CC(=CCC1)C
InChi:InChI=1S/C15H18O2/c1-10-5-4-6-11(2)8-14-15(13(16)7-10)12(3)9-17-14/h6-7,9H,4-5,8H2,1-3H3
Synonyms:3,6,10-trimethyl-8,11-dihydro-7~{H}-cyclodeca[b]furan-4-one
Definition date:2023-11-01
Last modified:2025-04-11
Release date:2025-04-16
Identifier:3,6,10-trimethyl-8,11-dihydro-7~{H}-cyclodeca[b]furan-4-one
HLA
HLA
Name:4,6-O-[(1R)-1-carboxyethylidene]-D-galactopyranose
Formula:C9 H14 O8
SMILES:O=C(O)C1(C)OCC2OC(O)C(O)C(O)C2O1
InChi:InChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5-,6+,7-,9-/m1/s1
Definition date:2018-07-10
Last modified:2025-04-09
Release date:2019-07-17
Identifier:4,6-O-[(1R)-1-carboxyethylidene]-beta-D-galactopyranose
DHL
DHL
Name:2-AMINO-ETHANETHIOL
Formula:C2 H7 N S
SMILES:SCCN
InChi:InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2
Synonyms:2,3-DESHYDROLANTHIONINE
Definition date:1999-11-22
Last modified:2025-04-09
Identifier:2-aminoethanethiol
A1BVQ
A1BVQ
Name:N-{(2r,5r)-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl}-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
Formula:C25 H25 N3 O6
SMILES:O=C1COc2ccc(cc2N1)C(=O)NC1COC(CCc2ccnc3ccc(OC)cc23)OC1
InChi:InChI=1S/C25H25N3O6/c1-31-18-4-5-20-19(11-18)15(8-9-26-20)3-7-24-33-12-17(13-34-24)27-25(30)16-2-6-22-21(10-16)28-23(29)14-32-22/h2,4-6,8-11,17,24H,3,7,12-14H2,1H3,(H,27,30)(H,28,29)
Definition date:2025-01-31
Last modified:2025-04-04
Release date:2025-04-09
Identifier:N-{(2r,5r)-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl}-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
A1EMO
A1EMO
Name:6-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]-4-oxidanyl-pyran-2-one
Formula:C14 H16 O3
SMILES:CC=C(C)C=CC=C(C)C1=CC(=CC(=O)O1)O
InChi:InChI=1S/C14H16O3/c1-4-10(2)6-5-7-11(3)13-8-12(15)9-14(16)17-13/h4-9,15H,1-3H3/b6-5+,10-4+,11-7+
Definition date:2025-03-04
Last modified:2025-04-04
Release date:2025-04-09
Identifier:6-[(2~{E},4~{E},6~{E})-6-methylocta-2,4,6-trien-2-yl]-4-oxidanyl-pyran-2-one
A1IRE
A1IRE
Name:6-chloranyl-2-ethyl-N-[[4-[2-(trifluoromethylsulfonyl)-2-azaspiro[3.3]heptan-6-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
Formula:C24 H24 Cl F3 N4 O3 S
SMILES:CCc1nc2ccc(Cl)cn2c1C(=O)NCc3ccc(cc3)C4CC5(C4)CN(C5)[S](=O)(=O)C(F)(F)F
InChi:InChI=1S/C24H24ClF3N4O3S/c1-2-19-21(32-12-18(25)7-8-20(32)30-19)22(33)29-11-15-3-5-16(6-4-15)17-9-23(10-17)13-31(14-23)36(34,35)24(26,27)28/h3-8,12,17H,2,9-11,13-14H2,1H3,(H,29,33)
Definition date:2024-10-04
Last modified:2025-04-04
Release date:2025-04-09
Identifier:6-chloranyl-2-ethyl-~{N}-[[4-[2-(trifluoromethylsulfonyl)-2-azaspiro[3.3]heptan-6-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
ZI0
ZI0
Name:N-MALONYL-PROLINE
Formula:C8 H11 N O5
SMILES:OC(=O)CC(=O)N1CCC[CH]1C(O)=O
InChi:InChI=1S/C8H11NO5/c10-6(4-7(11)12)9-3-1-2-5(9)8(13)14/h5H,1-4H2,(H,11,12)(H,13,14)/t5-/m0/s1
Synonyms:1-(3-oxidanyl-3-oxidanylidene-propanoyl)pyrrolidine-2-carboxylic acid
Definition date:2024-01-22
Last modified:2025-04-04
Release date:2025-04-09
Identifier:1-(3-oxidanyl-3-oxidanylidene-propanoyl)pyrrolidine-2-carboxylic acid
A1AHQ
A1AHQ
Name:4-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-1,6-dihydropyridin-3-yl]-5-(trifluoromethyl)thiophene-2-carboxamide
Formula:C14 H7 F6 N3 O2 S
SMILES:N#Cc1cc(sc1C(F)(F)F)C(=O)NC=1C=C(F)C(=O)N(CC(F)F)C=1
InChi:InChI=1S/C14H7F6N3O2S/c15-8-2-7(4-23(13(8)25)5-10(16)17)22-12(24)9-1-6(3-21)11(26-9)14(18,19)20/h1-2,4,10H,5H2,(H,22,24)
Definition date:2024-03-11
Last modified:2025-04-04
Release date:2025-04-09
Identifier:4-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-1,6-dihydropyridin-3-yl]-5-(trifluoromethyl)thiophene-2-carboxamide
A1BGE
A1BGE
Name:5'-deoxy-5'-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}sulfamamido)adenosine
Formula:C20 H31 N9 O6 S2
SMILES:O=C1NC2C(CCCCCNS(=O)(=O)NCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)SCC2N1
InChi:InChI=1S/C20H31N9O6S2/c21-17-14-18(23-8-22-17)29(9-24-14)19-16(31)15(30)11(35-19)6-26-37(33,34)25-5-3-1-2-4-12-13-10(7-36-12)27-20(32)28-13/h8-13,15-16,19,25-26,30-31H,1-7H2,(H2,21,22,23)(H2,27,28,32)/t10-,11+,12-,13-,15+,16+,19+/m0/s1
Definition date:2024-11-10
Last modified:2025-04-04
Release date:2025-04-09
Identifier:5'-deoxy-5'-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}sulfamamido)adenosine
A1BGF
A1BGF
Name:5'-deoxy-5'-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)adenosine
Formula:C22 H30 N10 O4 S
SMILES:O=C1NC2C(CCCCCc3cn(CC4OC(n5cnc6c(N)ncnc65)C(O)C4O)nn3)SCC2N1
InChi:InChI=1S/C22H30N10O4S/c23-19-16-20(25-9-24-19)32(10-26-16)21-18(34)17(33)13(36-21)7-31-6-11(29-30-31)4-2-1-3-5-14-15-12(8-37-14)27-22(35)28-15/h6,9-10,12-15,17-18,21,33-34H,1-5,7-8H2,(H2,23,24,25)(H2,27,28,35)/t12-,13+,14-,15-,17+,18+,21+/m0/s1
Definition date:2024-11-10
Last modified:2025-04-04
Release date:2025-04-09
Identifier:5'-deoxy-5'-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)adenosine
A1BIE
A1BIE
Name:N~6~-(2-methylprop-2-enoyl)-L-lysine
Formula:C10 H18 N2 O3
SMILES:NC(CCCCNC(=O)C(=C)C)C(=O)O
InChi:InChI=1S/C10H18N2O3/c1-7(2)9(13)12-6-4-3-5-8(11)10(14)15/h8H,1,3-6,11H2,2H3,(H,12,13)(H,14,15)/t8-/m0/s1
Definition date:2024-11-25
Last modified:2025-04-04
Release date:2025-04-09
Identifier:N~6~-(2-methylprop-2-enoyl)-L-lysine
A1L0A
A1L0A
Name:1-(4-fluorophenyl)-6-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
Formula:C27 H34 F N5 O4
SMILES:CCC(CC)c1nn(c2ccc(F)cc2)c3nc(cc(C(O)=O)c13)N4CCN(CC4)C(=O)OCC(C)C
InChi:InChI=1S/C27H34FN5O4/c1-5-18(6-2)24-23-21(26(34)35)15-22(29-25(23)33(30-24)20-9-7-19(28)8-10-20)31-11-13-32(14-12-31)27(36)37-16-17(3)4/h7-10,15,17-18H,5-6,11-14,16H2,1-4H3,(H,34,35)
Definition date:2024-04-06
Last modified:2025-04-04
Release date:2025-04-09
Identifier:1-(4-fluorophenyl)-6-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
A1A0U
A1A0U
Name:(1S,4s)-4-{(3R)-3-[(E)-(methoxyimino)(6-methoxynaphthalen-2-yl)methyl]piperidin-1-yl}cyclohexan-1-ol
Formula:C24 H32 N2 O3
SMILES:COc1ccc2cc(ccc2c1)C(=NOC)C1CCCN(C1)C1CCC(O)CC1
InChi:InChI=1S/C24H32N2O3/c1-28-23-12-7-17-14-19(6-5-18(17)15-23)24(25-29-2)20-4-3-13-26(16-20)21-8-10-22(27)11-9-21/h5-7,12,14-15,20-22,27H,3-4,8-11,13,16H2,1-2H3/b25-24-/t20-,21-,22+/m1/s1
Definition date:2024-08-02
Last modified:2025-04-04
Release date:2025-04-09
Identifier:(1S,4s)-4-{(3R)-3-[(E)-(methoxyimino)(6-methoxynaphthalen-2-yl)methyl]piperidin-1-yl}cyclohexan-1-ol
A1A0V
A1A0V
Name:{(3R)-1-[(1s,4S)-4-hydroxycyclohexyl]piperidin-3-yl}(6-methoxynaphthalen-2-yl)methanone
Formula:C23 H29 N O3
SMILES:COc1ccc2cc(ccc2c1)C(=O)C1CCCN(C1)C1CCC(O)CC1
InChi:InChI=1S/C23H29NO3/c1-27-22-11-6-16-13-18(5-4-17(16)14-22)23(26)19-3-2-12-24(15-19)20-7-9-21(25)10-8-20/h4-6,11,13-14,19-21,25H,2-3,7-10,12,15H2,1H3/t19-,20-,21+/m1/s1
Definition date:2024-08-02
Last modified:2025-04-04
Release date:2025-04-09
Identifier:{(3R)-1-[(1s,4S)-4-hydroxycyclohexyl]piperidin-3-yl}(6-methoxynaphthalen-2-yl)methanone
A1I67
A1I67
Name:(2~{R},3~{S},6~{R},7~{S})-7-[(1~{S})-1-azanyl-3-methyl-butyl]-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepane-3-carbaldehyde
Formula:C13 H26 N2 O5
SMILES:CC(C)C[CH](N)[C]1(O)O[CH](C)[CH](NC[C]1(C)O)C(O)=O
InChi:InChI=1S/C13H26N2O5/c1-7(2)5-9(14)13(19)12(4,18)6-15-10(11(16)17)8(3)20-13/h7-10,15,18-19H,5-6,14H2,1-4H3,(H,16,17)/t8-,9+,10+,12-,13+/m1/s1
Definition date:2025-03-20
Last modified:2025-04-03
Release date:2025-04-02
Identifier:(2~{R},3~{S},6~{R},7~{S})-7-[(1~{S})-1-azanyl-3-methyl-butyl]-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepane-3-carboxylic acid
DCY
DCY
Name:D-CYSTEINE
Formula:C3 H7 N O2 S
SMILES:O=C(O)C(N)CS
InChi:InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1
Definition date:1999-07-08
Last modified:2025-04-03
Identifier:D-cysteine
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
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

238582

PDB entries from 2025-07-09

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