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A1I59
A1I59
Name:[(2~{R},3~{S},4~{R},5~{R})-5-[4-azanyl-5-[(1~{S})-1-azanyl-3,3-bis(oxidanyl)propyl]-2-oxidanylidene-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
Formula:C12 H21 N4 O10 P
SMILES:N[CH](CC(O)O)C1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O)N=C1N
InChi:InChI=1S/C12H21N4O10P/c13-5(1-7(17)18)4-2-16(12(21)15-10(4)14)11-9(20)8(19)6(26-11)3-25-27(22,23)24/h2,5-9,11,17-20H,1,3,13H2,(H2,14,15,21)(H2,22,23,24)/t5-,6+,8+,9+,11+/m0/s1
Definition date:2025-03-17
Last modified:2025-10-31
Release date:2025-11-05
Identifier:[(2~{R},3~{S},4~{R},5~{R})-5-[4-azanyl-5-[(1~{S})-1-azanyl-3,3-bis(oxidanyl)propyl]-2-oxidanylidene-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
A1ISF
A1ISF
Name:1-(2-phenylethynyl)cyclohexan-1-ol
Formula:C14 H16 O
SMILES:OC1(CCCCC1)C#Cc2ccccc2
InChi:InChI=1S/C14H16O/c15-14(10-5-2-6-11-14)12-9-13-7-3-1-4-8-13/h1,3-4,7-8,15H,2,5-6,10-11H2
Definition date:2024-10-23
Last modified:2025-10-31
Release date:2025-11-05
Identifier:1-(2-phenylethynyl)cyclohexan-1-ol
A1ISQ
A1ISQ
Name:3-(1H-indol-6-yl)-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
Formula:C19 H21 N7
SMILES:CN1CCC(CC1)n2nc(c3ccc4cc[nH]c4c3)c5c(N)ncnc25
InChi:InChI=1S/C19H21N7/c1-25-8-5-14(6-9-25)26-19-16(18(20)22-11-23-19)17(24-26)13-3-2-12-4-7-21-15(12)10-13/h2-4,7,10-11,14,21H,5-6,8-9H2,1H3,(H2,20,22,23)
Definition date:2024-10-26
Last modified:2025-10-31
Release date:2025-11-05
Identifier:3-(1~{H}-indol-6-yl)-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
A1ISR
A1ISR
Name:~{N}-[(3~{S})-4-[3-(2-azanyl-2-oxidanylidene-ethyl)sulfanylpropylamino]-4-oxidanylidene-3-(2-phenylethanoylamino)butyl]-5-chloranyl-thiophene-2-carboxamide
Formula:C22 H27 Cl N4 O4 S2
SMILES:NC(=O)CSCCCNC(=O)[CH](CCNC(=O)c1sc(Cl)cc1)NC(=O)Cc2ccccc2
InChi:InChI=1S/C22H27ClN4O4S2/c23-18-8-7-17(33-18)22(31)26-11-9-16(21(30)25-10-4-12-32-14-19(24)28)27-20(29)13-15-5-2-1-3-6-15/h1-3,5-8,16H,4,9-14H2,(H2,24,28)(H,25,30)(H,26,31)(H,27,29)/t16-/m0/s1
Definition date:2024-10-28
Last modified:2025-10-31
Release date:2025-11-05
Identifier:~{N}-[(3~{S})-4-[3-(2-azanyl-2-oxidanylidene-ethyl)sulfanylpropylamino]-4-oxidanylidene-3-(2-phenylethanoylamino)butyl]-5-chloranyl-thiophene-2-carboxamide
A1ITQ
A1ITQ
Name:~{N}-[(3~{S})-4-[3-(2-azanyl-2-oxidanylidene-ethyl)sulfanylpropylamino]-3-[2-(3-chlorophenyl)ethanoylamino]-4-oxidanylidene-butyl]-5-chloranyl-thiophene-2-carboxamide
Formula:C22 H26 Cl2 N4 O4 S2
SMILES:NC(=O)CSCCCNC(=O)[CH](CCNC(=O)c1sc(Cl)cc1)NC(=O)Cc2cccc(Cl)c2
InChi:InChI=1S/C22H26Cl2N4O4S2/c23-15-4-1-3-14(11-15)12-20(30)28-16(21(31)26-8-2-10-33-13-19(25)29)7-9-27-22(32)17-5-6-18(24)34-17/h1,3-6,11,16H,2,7-10,12-13H2,(H2,25,29)(H,26,31)(H,27,32)(H,28,30)/t16-/m0/s1
Definition date:2024-11-08
Last modified:2025-10-31
Release date:2025-11-05
Identifier:~{N}-[(3~{S})-4-[3-(2-azanyl-2-oxidanylidene-ethyl)sulfanylpropylamino]-3-[2-(3-chlorophenyl)ethanoylamino]-4-oxidanylidene-butyl]-5-chloranyl-thiophene-2-carboxamide
A1JNY
A1JNY
Name:2,5-dimethoxy-~{N}-quinolin-3-yl-benzenesulfonamide
Formula:C17 H16 N2 O4 S
SMILES:COc1ccc(OC)c(c1)[S](=O)(=O)Nc2cnc3ccccc3c2
InChi:InChI=1S/C17H16N2O4S/c1-22-14-7-8-16(23-2)17(10-14)24(20,21)19-13-9-12-5-3-4-6-15(12)18-11-13/h3-11,19H,1-2H3
Definition date:2025-08-27
Last modified:2025-10-31
Release date:2025-11-05
Identifier:2,5-dimethoxy-~{N}-quinolin-3-yl-benzenesulfonamide
A1L2U
A1L2U
Name:1-(6-azanylhexanoyl)pyrrolidine-2-carboxylic acid
Formula:C11 H20 N2 O3
SMILES:NCCCCCC(=O)N1CCC[CH]1C(O)=O
InChi:InChI=1S/C11H20N2O3/c12-7-3-1-2-6-10(14)13-8-4-5-9(13)11(15)16/h9H,1-8,12H2,(H,15,16)/t9-/m1/s1
Definition date:2024-07-09
Last modified:2025-10-31
Release date:2025-11-05
Identifier:1-(6-azanylhexanoyl)pyrrolidine-2-carboxylic acid
A1L9X
A1L9X
Name:4-azanylpiperidine-4-carboxylic acid
Formula:C6 H12 N2 O2
SMILES:NC1(CCNCC1)C(O)=O
InChi:InChI=1S/C6H12N2O2/c7-6(5(9)10)1-3-8-4-2-6/h8H,1-4,7H2,(H,9,10)
Synonyms:4-Aminopiperidine-4-carboxylic acid
Definition date:2025-05-30
Last modified:2025-10-31
Release date:2025-11-05
Identifier:4-azanylpiperidine-4-carboxylic acid
A1LVF
A1LVF
Name:2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate
Formula:C57 H104 O6
SMILES:CCCCCCCCC=CCCCCCCCC(=O)OC[CH](COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC
InChi:InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-
Synonyms:Glyceryl trioleate
Definition date:2023-12-20
Last modified:2025-10-31
Release date:2025-11-05
Identifier:2,3-bis[[(~{Z})-octadec-9-enoyl]oxy]propyl (~{Z})-octadec-9-enoate
MJB
MJB
Name:2-piperazin-1-ylethanol
Formula:C6 H14 N2 O
SMILES:OCCN1CCNCC1
InChi:InChI=1S/C6H14N2O/c9-6-5-8-3-1-7-2-4-8/h7,9H,1-6H2
Definition date:2019-10-15
Last modified:2025-10-30
Release date:2020-10-14
Identifier:2-piperazin-1-ylethanol
9CK
9CK
Name:1-[(4-aminophenyl)methyl]-3-[2-[2-(2-bromophenyl)pyrazolidin-1-yl]-2-oxidanylidene-ethyl]urea
Formula:C19 H22 Br N5 O2
SMILES:Nc1ccc(CNC(=O)NCC(=O)N2CCCN2c3ccccc3Br)cc1
InChi:InChI=1S/C19H22BrN5O2/c20-16-4-1-2-5-17(16)24-10-3-11-25(24)18(26)13-23-19(27)22-12-14-6-8-15(21)9-7-14/h1-2,4-9H,3,10-13,21H2,(H2,22,23,27)
Definition date:2017-05-07
Last modified:2025-10-28
Release date:2018-05-30
Identifier:1-[(4-aminophenyl)methyl]-3-[2-[2-(2-bromophenyl)pyrazolidin-1-yl]-2-oxidanylidene-ethyl]urea
KLF
KLF
Name:(2~{S},4~{R})-4-oxidanylpyrrolidine-2-carboxamide
Formula:C5 H10 N2 O2
SMILES:NC(=O)[CH]1C[CH](O)CN1
InChi:InChI=1S/C5H10N2O2/c6-5(9)4-1-3(8)2-7-4/h3-4,7-8H,1-2H2,(H2,6,9)/t3-,4+/m1/s1
Definition date:2022-09-27
Last modified:2025-10-28
Release date:2022-10-19
Identifier:(2~{S},4~{R})-4-oxidanylpyrrolidine-2-carboxamide
YPQ
YPQ
Name:4,4,4-tris(fluoranyl)-1-[3-(trifluoromethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one
Formula:C12 H14 F6 N2 O2
SMILES:FC(F)(F)CCC(=O)N1CCC2(CC1)CC(=NO2)C(F)(F)F
InChi:InChI=1S/C12H14F6N2O2/c13-11(14,15)2-1-9(21)20-5-3-10(4-6-20)7-8(19-22-10)12(16,17)18/h1-7H2
Definition date:2023-12-08
Last modified:2025-10-24
Release date:2025-10-29
Identifier:4,4,4-tris(fluoranyl)-1-[3-(trifluoromethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one
IY4
IY4
Name:methyl N-(2-{[(2M)-2-(pyridin-3-yl)-1,3-thiazole-4-carbonyl]amino}prop-2-enoyl)-D-alaninate
Formula:C16 H16 N4 O4 S
SMILES:O=C(OC)C(C)NC(=O)C(=C)NC(=O)c1csc(n1)c1cnccc1
InChi:InChI=1S/C16H16N4O4S/c1-9(13(21)19-10(2)16(23)24-3)18-14(22)12-8-25-15(20-12)11-5-4-6-17-7-11/h4-8,10H,1H2,2-3H3,(H,18,22)(H,19,21)/t10-/m1/s1
Definition date:2023-08-03
Last modified:2025-10-24
Release date:2025-10-29
Identifier:methyl N-(2-{[(2M)-2-(pyridin-3-yl)-1,3-thiazole-4-carbonyl]amino}prop-2-enoyl)-D-alaninate
A1B7E
A1B7E
Name:N-(cyclohexylmethyl)-2-[(5-{[(1R)-1-phenylpropyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
Formula:C20 H28 N4 O S2
SMILES:O=C(CSc1nnc(NC(CC)c2ccccc2)s1)NCC1CCCCC1
InChi:InChI=1S/C20H28N4OS2/c1-2-17(16-11-7-4-8-12-16)22-19-23-24-20(27-19)26-14-18(25)21-13-15-9-5-3-6-10-15/h4,7-8,11-12,15,17H,2-3,5-6,9-10,13-14H2,1H3,(H,21,25)(H,22,23)/t17-/m1/s1
Definition date:2025-03-31
Last modified:2025-10-24
Release date:2025-10-29
Identifier:N-(cyclohexylmethyl)-2-[(5-{[(1R)-1-phenylpropyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
A1BMY
A1BMY
Name:(8R,9R)-2-chloro-N-[5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl]-8-methyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a]pyrrolo[2,3-e]pyrimidine-6-carboxamide
Formula:C18 H12 Cl2 F3 N9 O
SMILES:FC(F)(F)C1(C)CN(c2cnc3cc(Cl)nn3c21)C(=O)Nc1cnc(c(Cl)c1)n1nccn1
InChi:InChI=1S/C18H12Cl2F3N9O/c1-17(18(21,22)23)8-30(11-7-24-13-5-12(20)29-31(13)14(11)17)16(33)28-9-4-10(19)15(25-6-9)32-26-2-3-27-32/h2-7H,8H2,1H3,(H,28,33)/t17-/m1/s1
Definition date:2024-12-24
Last modified:2025-10-24
Release date:2025-10-29
Identifier:(8R,9R)-2-chloro-N-[5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl]-8-methyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a]pyrrolo[2,3-e]pyrimidine-6-carboxamide
A1EOA
A1EOA
Name:3-[bis(thiophen-3-ylmethyl)amino]-1~{H}-pyrazole-5-carboxylic acid
Formula:C14 H13 N3 O2 S2
SMILES:OC(=O)c1[nH]nc(c1)N(Cc2cscc2)Cc3cscc3
InChi:InChI=1S/C14H13N3O2S2/c18-14(19)12-5-13(16-15-12)17(6-10-1-3-20-8-10)7-11-2-4-21-9-11/h1-5,8-9H,6-7H2,(H,15,16)(H,18,19)
Definition date:2025-03-27
Last modified:2025-10-24
Release date:2025-10-29
Identifier:3-[bis(thiophen-3-ylmethyl)amino]-1~{H}-pyrazole-5-carboxylic acid
A1EY2
A1EY2
Name:(~{R})-(4-phenylphenyl)-thiophen-2-yl-methanamine
Formula:C17 H15 N S
SMILES:N[CH](c1sccc1)c2ccc(cc2)c3ccccc3
InChi:InChI=1S/C17H15NS/c18-17(16-7-4-12-19-16)15-10-8-14(9-11-15)13-5-2-1-3-6-13/h1-12,17H,18H2/t17-/m1/s1
Definition date:2025-10-16
Last modified:2025-10-24
Release date:2025-10-29
Identifier:(~{R})-(4-phenylphenyl)-thiophen-2-yl-methanamine
A1EY3
A1EY3
Name:(~{R})-[4-(2-fluorophenyl)phenyl]-(1,3-thiazol-2-yl)methanamine
Formula:C16 H13 F N2 S
SMILES:N[CH](c1ccc(cc1)c2ccccc2F)c3sccn3
InChi:InChI=1S/C16H13FN2S/c17-14-4-2-1-3-13(14)11-5-7-12(8-6-11)15(18)16-19-9-10-20-16/h1-10,15H,18H2/t15-/m1/s1
Definition date:2025-10-16
Last modified:2025-10-24
Release date:2025-10-29
Identifier:(~{R})-[4-(2-fluorophenyl)phenyl]-(1,3-thiazol-2-yl)methanamine
A1EY5
A1EY5
Name:(3~{R})-~{N}-[2-oxidanylidene-2-[[(~{R})-(4-phenylphenyl)-thiophen-2-yl-methyl]amino]ethyl]pyrrolidine-3-carboxamide
Formula:C24 H25 N3 O2 S
SMILES:O=C(CNC(=O)[CH]1CCNC1)N[CH](c2sccc2)c3ccc(cc3)c4ccccc4
InChi:InChI=1S/C24H25N3O2S/c28-22(16-26-24(29)20-12-13-25-15-20)27-23(21-7-4-14-30-21)19-10-8-18(9-11-19)17-5-2-1-3-6-17/h1-11,14,20,23,25H,12-13,15-16H2,(H,26,29)(H,27,28)/t20-,23-/m1/s1
Definition date:2025-10-16
Last modified:2025-10-24
Release date:2025-10-29
Identifier:(3~{R})-~{N}-[2-oxidanylidene-2-[[(~{R})-(4-phenylphenyl)-thiophen-2-yl-methyl]amino]ethyl]pyrrolidine-3-carboxamide
A1EY6
A1EY6
Name:(3~{R})-~{N}-[2-[[(~{R})-[4-(2-fluorophenyl)phenyl]-thiophen-2-yl-methyl]amino]-2-oxidanylidene-ethyl]pyrrolidine-3-carboxamide
Formula:C24 H24 F N3 O2 S
SMILES:Fc1ccccc1c2ccc(cc2)[CH](NC(=O)CNC(=O)[CH]3CCNC3)c4sccc4
InChi:InChI=1S/C24H24FN3O2S/c25-20-5-2-1-4-19(20)16-7-9-17(10-8-16)23(21-6-3-13-31-21)28-22(29)15-27-24(30)18-11-12-26-14-18/h1-10,13,18,23,26H,11-12,14-15H2,(H,27,30)(H,28,29)/t18-,23-/m1/s1
Definition date:2025-10-16
Last modified:2025-10-24
Release date:2025-10-29
Identifier:(3~{R})-~{N}-[2-[[(~{R})-[4-(2-fluorophenyl)phenyl]-thiophen-2-yl-methyl]amino]-2-oxidanylidene-ethyl]pyrrolidine-3-carboxamide
A1CCU
A1CCU
Name:GDP-2-deoxy-2-fluoro-beta-L-fucose
Formula:C16 H24 F N5 O14 P2
SMILES:NC1=Nc2c(ncn2C2OC(COP(=O)(O)OP(=O)(O)OC3OC(C)C(O)C(O)C3F)C(O)C2O)C(=O)N1
InChi:InChI=1S/C16H24FN5O14P2/c1-4-8(23)10(25)6(17)15(33-4)35-38(30,31)36-37(28,29)32-2-5-9(24)11(26)14(34-5)22-3-19-7-12(22)20-16(18)21-13(7)27/h3-6,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,18,20,21,27)/t4-,5+,6-,8+,9+,10-,11+,14+,15+/m0/s1
Definition date:2025-05-14
Last modified:2025-10-24
Release date:2025-10-29
Identifier:[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4R,5S,6S)-3-fluoro-4,5-dihydroxy-6-methyloxan-2-yl dihydrogen diphosphate (non-preferred name)
A1CCV
A1CCV
Name:6-deoxy-alpha-D-talopyranose
Formula:C6 H12 O5
SMILES:OC1C(O)C(C)OC(O)C1O
InChi:InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5+,6+/m1/s1
Definition date:2025-05-14
Last modified:2025-10-24
Release date:2025-10-29
Identifier:6-deoxy-alpha-D-talopyranose
A1CRO
A1CRO
Name:N,N-diethyl-N~2~-hexanoyl-D-asparaginyl-N-{(1S)-2-(2,4-difluorophenyl)-1-[(2S,3S,5S,6S)-5-formyl-2-hydroxy-3-(hydroxymethyl)-3,6-dimethylmorpholin-2-yl]ethyl}-4-fluoro-L-phenylalaninamide
Formula:C39 H54 F3 N5 O8
SMILES:OC1(OC(C)C(NC1(C)CO)C=O)C(NC(=O)C(Cc1ccc(F)cc1)NC(=O)C(CC(=O)N(CC)CC)NC(=O)CCCCC)Cc1ccc(F)cc1F
InChi:InChI=1S/C39H54F3N5O8/c1-6-9-10-11-34(50)43-31(21-35(51)47(7-2)8-3)36(52)44-30(18-25-12-15-27(40)16-13-25)37(53)45-33(19-26-14-17-28(41)20-29(26)42)39(54)38(5,23-49)46-32(22-48)24(4)55-39/h12-17,20,22,24,30-33,46,49,54H,6-11,18-19,21,23H2,1-5H3,(H,43,50)(H,44,52)(H,45,53)/t24-,30-,31+,32+,33-,38-,39-/m0/s1
Definition date:2025-08-29
Last modified:2025-10-24
Release date:2025-10-29
Identifier:N,N-diethyl-N~2~-hexanoyl-D-asparaginyl-N-{(1S)-2-(2,4-difluorophenyl)-1-[(2S,3S,5S,6S)-5-formyl-2-hydroxy-3-(hydroxymethyl)-3,6-dimethylmorpholin-2-yl]ethyl}-4-fluoro-L-phenylalaninamide
A1I4Q
A1I4Q
Name:(3S)-3-(3,4-dihydro-2H-quinolin-1-yl)piperidine-2,6-dione
Formula:C14 H16 N2 O2
SMILES:O=C1CC[CH](N2CCCc3ccccc23)C(=O)N1
InChi:InChI=1S/C14H16N2O2/c17-13-8-7-12(14(18)15-13)16-9-3-5-10-4-1-2-6-11(10)16/h1-2,4,6,12H,3,5,7-9H2,(H,15,17,18)/t12-/m0/s1
Definition date:2025-02-26
Last modified:2025-10-24
Release date:2025-10-29
Identifier:(3~{S})-3-(3,4-dihydro-2~{H}-quinolin-1-yl)piperidine-2,6-dione

245663

PDB entries from 2025-12-03

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