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ZRJ
ZRJ
Name:tert-butyl (2S)-2-amino-2-(3,5-dimethoxyphenyl)acetate
Formula:C14 H21 N O4
SMILES:COc1cc(OC)cc(c1)[CH](N)C(=O)OC(C)(C)C
InChi:InChI=1S/C14H21NO4/c1-14(2,3)19-13(16)12(15)9-6-10(17-4)8-11(7-9)18-5/h6-8,12H,15H2,1-5H3/t12-/m0/s1
Synonyms:~{tert}-butyl 2-azanyl-2-(3,5-dimethoxyphenyl)ethanoate
Definition date:2024-01-22
Last modified:2024-09-27
Release date:2024-04-17
Identifier:~{tert}-butyl 2-azanyl-2-(3,5-dimethoxyphenyl)ethanoate
VHJ
VHJ
Name:N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propan-2-yl}-L-phenylalaninamide
Formula:C29 H38 N4 O6
SMILES:c1ccc(cc1)COC(NC(C(=O)NC(C(NC(CC2C(NCC2)=O)CO)=O)Cc3ccccc3)C(C)C)=O
InChi:InChI=1S/C29H38N4O6/c1-19(2)25(33-29(38)39-18-21-11-7-4-8-12-21)28(37)32-24(15-20-9-5-3-6-10-20)27(36)31-23(17-34)16-22-13-14-30-26(22)35/h3-12,19,22-25,34H,13-18H2,1-2H3,(H,30,35)(H,31,36)(H,32,37)(H,33,38)/t22-,23-,24-,25-/m0/s1
Definition date:2020-08-12
Last modified:2024-09-27
Release date:2020-12-23
Identifier:N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide
TUK
TUK
Name:2-[2-[(1~{S})-1-azanyl-3-methylsulfanyl-propyl]-4-(1~{H}-indol-3-ylmethyl)-5-oxidanylidene-2~{H}-imidazol-1-yl]ethanal
Formula:C18 H22 N4 O3 S
SMILES:CSCC[CH](N)[CH]1N=C(Cc2c[nH]c3ccccc23)C(=O)N1CC(O)=O
InChi:InChI=1S/C18H22N4O3S/c1-26-7-6-13(19)17-21-15(18(25)22(17)10-16(23)24)8-11-9-20-14-5-3-2-4-12(11)14/h2-5,9,13,17,20H,6-8,10,19H2,1H3,(H,23,24)/t13-,17-/m0/s1
Definition date:2021-01-13
Last modified:2024-09-27
Release date:2022-03-02
Identifier:2-[2-[(1~{S})-1-azanyl-3-methylsulfanyl-propyl]-4-(1~{H}-indol-3-ylmethyl)-5-oxidanylidene-2~{H}-imidazol-1-yl]ethanoic acid
XA8
XA8
Name:(1R,2S,5S)-N-[(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-(2-oxopiperidin-1-yl)butan-2-yl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:C28 H42 F3 N5 O6
SMILES:CC1(C)C2C(C(=O)NC(CN3CCCCC3=O)C(O)C(=O)N3CCC3)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C
InChi:InChI=1S/C28H42F3N5O6/c1-26(2,3)21(33-25(42)28(29,30)31)24(41)36-13-15-18(27(15,4)5)19(36)22(39)32-16(14-35-10-7-6-9-17(35)37)20(38)23(40)34-11-8-12-34/h15-16,18-21,38H,6-14H2,1-5H3,(H,32,39)(H,33,42)/t15-,16-,18-,19-,20+,21+/m0/s1
Definition date:2022-11-08
Last modified:2024-09-27
Release date:2023-10-11
Identifier:(1R,2S,5S)-N-[(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-(2-oxopiperidin-1-yl)butan-2-yl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
WCR
WCR
Name:[(2R,4Z)-2-(aminomethyl)-2-hydroxy-4-(4-hydroxybenzylidene)-5-oxoimidazolidin-1-yl]acetic acid
Formula:C13 H15 N3 O5
SMILES:O=C(O)CN1C(=O)/C(NC1(O)CN)=C/c2ccc(O)cc2
InChi:InChI=1S/C13H15N3O5/c14-7-13(21)15-10(12(20)16(13)6-11(18)19)5-8-1-3-9(17)4-2-8/h1-5,15,17,21H,6-7,14H2,(H,18,19)/b10-5-/t13-/m1/s1
Definition date:2011-07-18
Last modified:2024-09-27
Identifier:[(2R,4Z)-2-(aminomethyl)-2-hydroxy-4-(4-hydroxybenzylidene)-5-oxoimidazolidin-1-yl]acetic acid
UN1
UN1
Name:2-AMINOHEXANEDIOIC ACID
Formula:C6 H11 N O4
SMILES:O=C(O)CCCC(N)C(=O)O
InChi:InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1
Definition date:2002-06-19
Last modified:2024-09-27
Identifier:(2S)-2-aminohexanedioic acid
VHM
VHM
Name:N-[(benzyloxy)carbonyl]-L-valyl-3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
Formula:C29 H44 N4 O6
SMILES:c1ccc(cc1)COC(NC(C(C)C)C(=O)NC(C(NC(CC2C(NCC2)=O)CO)=O)CC3CCCCC3)=O
InChi:InChI=1S/C29H44N4O6/c1-19(2)25(33-29(38)39-18-21-11-7-4-8-12-21)28(37)32-24(15-20-9-5-3-6-10-20)27(36)31-23(17-34)16-22-13-14-30-26(22)35/h4,7-8,11-12,19-20,22-25,34H,3,5-6,9-10,13-18H2,1-2H3,(H,30,35)(H,31,36)(H,32,37)(H,33,38)/t22-,23-,24-,25-/m0/s1
Definition date:2020-08-12
Last modified:2024-09-27
Release date:2020-12-23
Identifier:N-[(benzyloxy)carbonyl]-L-valyl-3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
Y71
Y71
Name:(1S,2S)-2-((S)-2-(((((1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
Formula:C22 H35 N3 O8 S
SMILES:CC(C)C[CH](NC(=O)OC[CH]1C[CH]2C[CH]1C=C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O
InChi:InChI=1S/C22H35N3O8S/c1-12(2)7-17(25-22(29)33-11-16-9-13-3-4-14(16)8-13)20(27)24-18(21(28)34(30,31)32)10-15-5-6-23-19(15)26/h3-4,12-18,21,28H,5-11H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t13-,14+,15-,16+,17-,18-,21-/m0/s1
Definition date:2021-02-08
Last modified:2024-09-27
Release date:2021-02-17
Identifier:(2~{S})-2-[[(2~{S})-2-[[(1~{S},2~{S},4~{S})-2-bicyclo[2.2.1]hept-5-enyl]methoxycarbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid
YOA
YOA
Name:5'-{[(2R,3S)-3-amino-2-({2-[(N-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-4-sulfanylbutane-1-sulfonyl]amino}-5'-deoxyadenosine
Formula:C25 H44 N9 O12 P S3
SMILES:O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(CS(=O)(=O)NCC1OC(n2cnc3c(N)ncnc32)C(O)C1O)C(N)CS
InChi:InChI=1S/C25H44N9O12PS3/c1-25(2,10-45-47(40,41)42)20(38)23(39)29-4-3-16(35)28-5-6-49-15(13(26)8-48)9-50(43,44)33-7-14-18(36)19(37)24(46-14)34-12-32-17-21(27)30-11-31-22(17)34/h11-15,18-20,24,33,36-38,48H,3-10,26H2,1-2H3,(H,28,35)(H,29,39)(H2,27,30,31)(H2,40,41,42)/t13-,14+,15-,18+,19+,20-,24+/m0/s1
Definition date:2021-03-16
Last modified:2024-09-27
Release date:2022-02-02
Identifier:5'-{[(2R,3S)-3-amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-4-sulfanylbutane-1-sulfonyl]amino}-5'-deoxyadenosine
UN2
UN2
Name:2-AMINO-4,4-DIHYDROXYBUTANOIC ACID
Formula:C4 H9 N O4
SMILES:O=C(O)C(N)CC(O)O
InChi:InChI=1S/C4H9NO4/c5-2(4(8)9)1-3(6)7/h2-3,6-7H,1,5H2,(H,8,9)/t2-/m0/s1
Definition date:2002-06-19
Last modified:2024-09-27
Identifier:4-hydroxy-L-homoserine
WTV
WTV
Name:N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2R)-1-[(2R)-oxolan-2-yl]-3-[(3R)-2-oxooxolan-3-yl]propan-2-yl}-L-leucinamide
Formula:C34 H44 F N3 O7
SMILES:Fc1ccc(cc1)CC(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCCO1)CC1CCOC1=O
InChi:InChI=1S/C34H44FN3O7/c1-22(2)17-29(31(39)36-27(20-28-9-6-15-43-28)19-25-14-16-44-33(25)41)37-32(40)30(18-23-10-12-26(35)13-11-23)38-34(42)45-21-24-7-4-3-5-8-24/h3-5,7-8,10-13,22,25,27-30H,6,9,14-21H2,1-2H3,(H,36,39)(H,37,40)(H,38,42)/t25-,27+,28+,29-,30-/m0/s1
Definition date:2023-10-12
Last modified:2024-09-27
Release date:2024-02-14
Identifier:N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2R)-1-[(2R)-oxolan-2-yl]-3-[(3R)-2-oxooxolan-3-yl]propan-2-yl}-L-leucinamide
U9O
U9O
Name:5-azanyl-1-oxidanyl-pentan-2-one
Formula:C5 H11 N O2
SMILES:NCCCC(=O)CO
InChi:InChI=1S/C5H11NO2/c6-3-1-2-5(8)4-7/h7H,1-4,6H2
Definition date:2023-08-31
Last modified:2024-09-27
Release date:2024-02-21
Identifier:5-azanyl-1-oxidanyl-pentan-2-one
TUN
TUN
Name:ETHYL HYDROGEN DIETHYLAMIDOPHOSPHATE
Formula:C6 H16 N O3 P
SMILES:O=P(O)(OCC)N(CC)CC
InChi:InChI=1S/C6H16NO3P/c1-4-7(5-2)11(8,9)10-6-3/h4-6H2,1-3H3,(H,8,9)
Definition date:2009-05-11
Last modified:2024-09-27
Identifier:ethyl hydrogen diethylamidophosphate
SNC
SNC
Name:S-NITROSO-CYSTEINE
Formula:C3 H6 N2 O3 S
SMILES:O=C(O)C(N)CSN=O
InChi:InChI=1S/C3H6N2O3S/c4-2(3(6)7)1-9-5-8/h2H,1,4H2,(H,6,7)/t2-/m0/s1
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:S-nitroso-L-cysteine
IUB
IUB
Name:(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2S)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid
Formula:C21 H37 N3 O8 S
SMILES:CC(C)CC(NC(=O)OCC1CC1CCC)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:InChI=1S/C21H37N3O8S/c1-4-5-13-9-15(13)11-32-21(28)24-16(8-12(2)3)19(26)23-17(20(27)33(29,30)31)10-14-6-7-22-18(14)25/h12-17,20,27H,4-11H2,1-3H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/t13-,14-,15-,16-,17-,20-/m0/s1
Definition date:2022-01-28
Last modified:2024-09-27
Release date:2022-03-02
Identifier:(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2S)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid
V1Q
V1Q
Name:4-methyl-~{N}-(1-methylpyrazol-3-yl)benzenesulfonamide
Formula:C11 H13 N3 O2 S
SMILES:Cn1ccc(N[S](=O)(=O)c2ccc(C)cc2)n1
InChi:InChI=1S/C11H13N3O2S/c1-9-3-5-10(6-4-9)17(15,16)13-11-7-8-14(2)12-11/h3-8H,1-2H3,(H,12,13)
Definition date:2021-04-06
Last modified:2024-09-27
Release date:2021-06-09
Identifier:4-methyl-~{N}-(1-methylpyrazol-3-yl)benzenesulfonamide
XQ2
XQ2
Name:N-({4-[(2P)-2-(2-aminopyridin-3-yl)-5-phenyl-3H-imidazo[4,5-b]pyridin-3-yl]phenyl}methyl)-2-(2-fluoro-4-formyl-3-hydroxyphenyl)acetamide
Formula:C33 H25 F N6 O3
SMILES:O=Cc1ccc(CC(=O)NCc2ccc(cc2)n2c3nc(ccc3nc2c2cccnc2N)c2ccccc2)c(F)c1O
InChi:InChI=1S/C33H25FN6O3/c34-29-22(10-11-23(19-41)30(29)43)17-28(42)37-18-20-8-12-24(13-9-20)40-32(25-7-4-16-36-31(25)35)39-27-15-14-26(38-33(27)40)21-5-2-1-3-6-21/h1-16,19,43H,17-18H2,(H2,35,36)(H,37,42)
Definition date:2023-11-07
Last modified:2024-09-27
Release date:2024-09-04
Identifier:N-({4-[(2P)-2-(2-aminopyridin-3-yl)-5-phenyl-3H-imidazo[4,5-b]pyridin-3-yl]phenyl}methyl)-2-(2-fluoro-4-formyl-3-hydroxyphenyl)acetamide
S7Z
S7Z
Name:(E)-(4-((2,6-difluoro-4-(hydroxymethyl)phenyl)diazenyl)-2,6-difluorophenyl)methanol
Formula:C14 H6 F4 N2 O4
SMILES:OC(=O)c1cc(F)c(N=Nc2c(F)cc(cc2F)C(O)=O)c(F)c1
InChi:InChI=1S/C14H6F4N2O4/c15-7-1-5(13(21)22)2-8(16)11(7)19-20-12-9(17)3-6(14(23)24)4-10(12)18/h1-4H,(H,21,22)(H,23,24)/b20-19-
Synonyms:[4-[(~{Z})-[2,6-bis(fluoranyl)-4-(hydroxymethyl)phenyl]diazenyl]-3,5-bis(fluoranyl)phenyl]methanol
Definition date:2020-11-11
Last modified:2024-09-27
Release date:2021-12-15
Identifier:4-[(~{Z})-[4-carboxy-2,6-bis(fluoranyl)phenyl]diazenyl]-3,5-bis(fluoranyl)benzoic acid
YOF
YOF
Name:3-FLUOROTYROSINE
Formula:C9 H10 F N O3
SMILES:Fc1cc(ccc1O)CC(C(=O)O)N
InChi:InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:3-fluoro-L-tyrosine
VHP
VHP
Name:N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
Formula:C29 H46 N4 O7
SMILES:c1ccc(cc1)COC(NC(C(=O)NC(C(=O)NC(CC2C(NCC2)=O)CO)CC(C)C)C(C)OC(C)(C)C)=O
InChi:InChI=1S/C29H46N4O7/c1-18(2)14-23(26(36)31-22(16-34)15-21-12-13-30-25(21)35)32-27(37)24(19(3)40-29(4,5)6)33-28(38)39-17-20-10-8-7-9-11-20/h7-11,18-19,21-24,34H,12-17H2,1-6H3,(H,30,35)(H,31,36)(H,32,37)(H,33,38)/t19-,21+,22+,23+,24+/m1/s1
Definition date:2020-08-13
Last modified:2024-09-27
Release date:2020-12-23
Identifier:N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
TG3
TG3
Name:ethyl (4R)-4-[[(2S)-4-methyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate
Formula:C33 H52 N4 O8
SMILES:CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC(C)C)NC(=O)[CH](NC(=O)OCc2ccccc2)[CH](C)OC(C)(C)C
InChi:InChI=1S/C33H52N4O8/c1-8-43-27(38)15-14-25(19-24-16-17-34-29(24)39)35-30(40)26(18-21(2)3)36-31(41)28(22(4)45-33(5,6)7)37-32(42)44-20-23-12-10-9-11-13-23/h9-13,21-22,24-26,28H,8,14-20H2,1-7H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/t22-,24+,25-,26+,28+/m1/s1
Definition date:2020-06-05
Last modified:2024-09-27
Release date:2020-06-17
Identifier:ethyl (4~{R})-4-[[(2~{S})-4-methyl-2-[[(2~{S},3~{R})-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]pentanoate
ZRT
ZRT
Name:N-[5-{[(4P)-4-{4-[(dimethylamino)methyl]-3-phenyl-1H-pyrazol-1-yl}pyrimidin-2-yl]amino}-4-methoxy-2-(morpholin-4-yl)phenyl]propanamide
Formula:C30 H36 N8 O3
SMILES:CN(C)Cc1cn(nc1c1ccccc1)c1nc(ncc1)Nc1cc(NC(=O)CC)c(cc1OC)N1CCOCC1
InChi:InChI=1S/C30H36N8O3/c1-5-28(39)32-23-17-24(26(40-4)18-25(23)37-13-15-41-16-14-37)33-30-31-12-11-27(34-30)38-20-22(19-36(2)3)29(35-38)21-9-7-6-8-10-21/h6-12,17-18,20H,5,13-16,19H2,1-4H3,(H,32,39)(H,31,33,34)
Synonyms:lazertinib, bound form
Definition date:2022-04-18
Last modified:2024-09-27
Release date:2022-11-23
Identifier:N-[5-{[(4P)-4-{4-[(dimethylamino)methyl]-3-phenyl-1H-pyrazol-1-yl}pyrimidin-2-yl]amino}-4-methoxy-2-(morpholin-4-yl)phenyl]propanamide
XAG
XAG
Name:N-{2-[(2-aminoethyl)sulfanyl]ethyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
Formula:C13 H28 N3 O7 P S
SMILES:CC(COP(O)(=O)O)(C)C(O)C(NCCC(=O)NCCSCCN)=O
InChi:InChI=1S/C13H28N3O7PS/c1-13(2,9-23-24(20,21)22)11(18)12(19)16-5-3-10(17)15-6-8-25-7-4-14/h11,18H,3-9,14H2,1-2H3,(H,15,17)(H,16,19)(H2,20,21,22)/t11-/m0/s1
Definition date:2020-12-07
Last modified:2024-09-27
Release date:2021-03-24
Identifier:N-{2-[(2-aminoethyl)sulfanyl]ethyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
V1V
V1V
Name:(2S,3S)-3-amino-2-hydroxyhexanoic acid
Formula:C6 H13 N O3
SMILES:CCCC(N)C(O)C(O)=O
InChi:InChI=1S/C6H13NO3/c1-2-3-4(7)5(8)6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10)/t4-,5-/m0/s1
Definition date:2020-06-16
Last modified:2024-09-27
Release date:2020-06-24
Identifier:(2S,3S)-3-amino-2-hydroxyhexanoic acid
WU5
WU5
Name:(5R)-1-fluoro-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-7-hydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]hexan-2-one (non-preferred name)
Formula:C25 H41 F O2
SMILES:FCC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
InChi:InChI=1S/C25H41FO2/c1-16(4-6-19(28)15-26)21-8-9-22-20-7-5-17-14-18(27)10-12-24(17,2)23(20)11-13-25(21,22)3/h16-18,20-23,27H,4-15H2,1-3H3/t16-,17-,18-,20+,21-,22+,23+,24+,25-/m1/s1
Definition date:2022-10-19
Last modified:2024-09-27
Release date:2023-11-01
Identifier:(5R)-1-fluoro-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-7-hydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]hexan-2-one (non-preferred name)

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PDB entries from 2024-10-09

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