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F3L
F3L
Name:4-[(3~{S},4~{S})-4-(aminomethyl)-1-(5-chloranylpyridin-2-yl)sulfonyl-4-oxidanyl-pyrrolidin-3-yl]oxy-2-fluoranyl-benzenecarbonitrile
Formula:C17 H16 Cl F N4 O4 S
SMILES:NC[C]1(O)CN(C[CH]1Oc2ccc(C#N)c(F)c2)[S](=O)(=O)c3ccc(Cl)cn3
InChi:InChI=1S/C17H16ClFN4O4S/c18-12-2-4-16(22-7-12)28(25,26)23-8-15(17(24,9-21)10-23)27-13-3-1-11(6-20)14(19)5-13/h1-5,7,15,24H,8-10,21H2/t15-,17-/m0/s1
Synonyms:4-[(3S,4S)-4-(aminomethyl)-1-(5-chloropyridin-2-yl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile
Definition date:2023-06-27
Last modified:2024-05-03
Release date:2024-05-08
Identifier:4-[(3~{S},4~{S})-4-(aminomethyl)-1-(5-chloranylpyridin-2-yl)sulfonyl-4-oxidanyl-pyrrolidin-3-yl]oxy-2-fluoranyl-benzenecarbonitrile
F8O
F8O
Name:(2~{R},4~{R})-2,4-dimethyloctanal
Formula:C10 H20 O
SMILES:CCCC[CH](C)C[CH](C)C=O
InChi:InChI=1S/C10H20O/c1-4-5-6-9(2)7-10(3)8-11/h8-10H,4-7H2,1-3H3/t9-,10-/m1/s1
Definition date:2023-07-19
Last modified:2024-05-03
Release date:2024-05-08
Identifier:(2~{R},4~{R})-2,4-dimethyloctanal
F9M
F9M
Name:[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridin-3-yl]-[(1~{S},5~{R})-3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
Formula:C25 H23 F3 N8 O S2
SMILES:Cc1sc(c(C)n1)c2csc(Nc3ccc(cn3)C(=O)N4[CH]5CC[CH]4CN(C5)c6ncc(cn6)C(F)(F)F)n2
InChi:InChI=1S/C25H23F3N8OS2/c1-13-21(39-14(2)32-13)19-12-38-24(33-19)34-20-6-3-15(7-29-20)22(37)36-17-4-5-18(36)11-35(10-17)23-30-8-16(9-31-23)25(26,27)28/h3,6-9,12,17-18H,4-5,10-11H2,1-2H3,(H,29,33,34)/t17-,18+
Definition date:2023-07-04
Last modified:2024-05-03
Release date:2024-05-08
Identifier:[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridin-3-yl]-[(1~{S},5~{R})-3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
FDO
FDO
Name:(2~{R})-4-methyl-2-(methylamino)pentanamide
Formula:C7 H16 N2 O
SMILES:CN[CH](CC(C)C)C(N)=O
InChi:InChI=1S/C7H16N2O/c1-5(2)4-6(9-3)7(8)10/h5-6,9H,4H2,1-3H3,(H2,8,10)/t6-/m1/s1
Definition date:2023-07-19
Last modified:2024-05-03
Release date:2024-05-08
Identifier:(2~{R})-4-methyl-2-(methylamino)pentanamide
FH6
FH6
Name:(2~{R})-2-azanyl-3-[(2~{S},3~{R})-2-methyl-5-oxidanylidene-pyrrolidin-3-yl]sulfanyl-propanal
Formula:C8 H14 N2 O2 S
SMILES:C[CH]1NC(=O)C[CH]1SC[CH](N)C=O
InChi:InChI=1S/C8H14N2O2S/c1-5-7(2-8(12)10-5)13-4-6(9)3-11/h3,5-7H,2,4,9H2,1H3,(H,10,12)/t5-,6+,7+/m0/s1
Definition date:2023-07-19
Last modified:2024-05-03
Release date:2024-05-08
Identifier:(2~{R})-2-azanyl-3-[(2~{S},3~{R})-2-methyl-5-oxidanylidene-pyrrolidin-3-yl]sulfanyl-propanal
HWF
HWF
Name:(2S)-3-phenyl-2-[(3R)-pyrrolidin-3-yl]propanoic acid
Formula:C13 H17 N O2
SMILES:O=C(O)C(Cc1ccccc1)C1CCNC1
InChi:InChI=1S/C13H17NO2/c15-13(16)12(11-6-7-14-9-11)8-10-4-2-1-3-5-10/h1-5,11-12,14H,6-9H2,(H,15,16)/t11-,12-/m0/s1
Synonyms:LY3353871
Definition date:2023-07-22
Last modified:2024-05-03
Release date:2024-05-08
Identifier:(2S)-3-phenyl-2-[(3R)-pyrrolidin-3-yl]propanoic acid
IJM
IJM
Name:(6M)-3-hydroxy-4-oxo-6-[(4M)-4-(1H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-2-carboxylic acid
Formula:C14 H8 F3 N5 O4
SMILES:O=C(O)C=1NC(=CC(=O)C=1O)c1ccc(cc1C(F)(F)F)c1nnn[NH]1
InChi:InChI=1S/C14H8F3N5O4/c15-14(16,17)7-3-5(12-19-21-22-20-12)1-2-6(7)8-4-9(23)11(24)10(18-8)13(25)26/h1-4,24H,(H,18,23)(H,25,26)(H,19,20,21,22)
Definition date:2023-08-01
Last modified:2024-05-03
Release date:2024-05-08
Identifier:(6M)-3-hydroxy-4-oxo-6-[(4M)-4-(1H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-2-carboxylic acid
JEI
JEI
Name:(3-{(2S,4R)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-[(2-phosphonoethoxy)methyl]pyrrolidin-1-yl}-3-oxopropyl)phosphonic acid
Formula:C15 H24 N6 O9 P2
SMILES:O=C(CCP(=O)(O)O)N1CC(CC1COCCP(=O)(O)O)n1cnc2c1N=C(N)NC2=O
InChi:InChI=1S/C15H24N6O9P2/c16-15-18-13-12(14(23)19-15)17-8-21(13)9-5-10(7-30-2-4-32(27,28)29)20(6-9)11(22)1-3-31(24,25)26/h8-10H,1-7H2,(H2,24,25,26)(H2,27,28,29)(H3,16,18,19,23)/t9-,10+/m1/s1
Definition date:2023-08-07
Last modified:2024-05-03
Release date:2024-05-08
Identifier:(3-{(2S,4R)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-[(2-phosphonoethoxy)methyl]pyrrolidin-1-yl}-3-oxopropyl)phosphonic acid
JG6
JG6
Name:{3-[(2S,4R)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl}phosphonic acid
Formula:C13 H19 N6 O6 P
SMILES:O=C(CCP(=O)(O)O)N1CC(CC1CO)n1cnc2c1N=C(N)NC2=O
InChi:InChI=1S/C13H19N6O6P/c14-13-16-11-10(12(22)17-13)15-6-19(11)7-3-8(5-20)18(4-7)9(21)1-2-26(23,24)25/h6-8,20H,1-5H2,(H2,23,24,25)(H3,14,16,17,22)/t7-,8+/m1/s1
Definition date:2023-08-07
Last modified:2024-05-03
Release date:2024-05-08
Identifier:{3-[(2S,4R)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl}phosphonic acid
YOP
YOP
Name:3-[(2S)-2-amino-3-hydroxypropyl]pyridin-2(5H)-one
Formula:C8 H12 N2 O2
SMILES:O=C1NC=CC=C1CC(N)CO
InChi:InChI=1S/C8H12N2O2/c9-7(5-11)4-6-2-1-3-10-8(6)12/h1-3,7,11H,4-5,9H2,(H,10,12)/t7-/m0/s1
Definition date:2021-03-17
Last modified:2024-04-30
Release date:2021-08-25
Identifier:3-[(2S)-2-amino-3-hydroxypropyl]pyridin-2(1H)-one
LYT
LYT
Name:BUTYLAMINE
Formula:C4 H11 N
SMILES:NCCCC
InChi:InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3
Definition date:1999-07-08
Last modified:2024-04-30
Identifier:butan-1-amine
R5P
R5P
Name:RIBOSE-5-PHOSPHATE
Formula:C5 H11 O8 P
SMILES:O=P(OCC(O)C(O)C(O)C=O)(O)O
InChi:InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1
Definition date:2001-06-19
Last modified:2024-04-30
Identifier:5-O-phosphono-D-ribose
9R4
9R4
Name:D-gamma-glutamyl-2-methyl-L-alanine
Formula:C9 H16 N2 O5
SMILES:NC(CCC(NC(C)(C(O)=O)C)=O)C(O)=O
InChi:InChI=1S/C9H16N2O5/c1-9(2,8(15)16)11-6(12)4-3-5(10)7(13)14/h5H,3-4,10H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)/t5-/m1/s1
Definition date:2017-06-01
Last modified:2024-04-30
Release date:2017-11-15
Identifier:D-gamma-glutamyl-2-methyl-L-alanine
1CC
1CC
Name:5-carboxy-2'-deoxycytidine monophosphate
Formula:C10 H14 N3 O9 P
SMILES:O=C(O)C=1C(=NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)O)N
InChi:InChI=1S/C10H14N3O9P/c11-8-4(9(15)16)2-13(10(17)12-8)7-1-5(14)6(22-7)3-21-23(18,19)20/h2,5-7,14H,1,3H2,(H,15,16)(H2,11,12,17)(H2,18,19,20)/t5-,6+,7+/m0/s1
Definition date:2011-11-17
Last modified:2024-04-29
Identifier:5-carboxy-2'-deoxycytidine 5'-(dihydrogen phosphate)
SD0
SD0
Name:(S)-5-amino-2-(4-(2-amino-2-carboxyethyl)phenyl)-2-hydroxy-5-(hydroxymethyl)-1,3,2-dioxaborinan-2-uide
Formula:C13 H20 B N2 O6
SMILES:N[CH](Cc1ccc(cc1)[B-]2(O)OCC(N)(CO)CO2)C(O)=O
InChi:InChI=1S/C13H20BN2O6/c15-11(12(18)19)5-9-1-3-10(4-2-9)14(20)21-7-13(16,6-17)8-22-14/h1-4,11,17,20H,5-8,15-16H2,(H,18,19)/q-1/t11-,13-,14+/m0/s1
Synonyms:(2~{S})-2-azanyl-3-[4-[5-azanyl-5-(hydroxymethyl)-2-$l^{3}-oxidanyl-1,3,2$l^{4}-dioxaborinan-2-yl]phenyl]propanal
Definition date:2023-08-30
Last modified:2024-04-26
Release date:2024-05-01
Identifier:(2~{S})-2-azanyl-3-[4-[5-azanyl-5-(hydroxymethyl)-2-oxidanyl-1,3-dioxa-2-boranuidacyclohex-2-yl]phenyl]propanoic acid
WOQ
WOQ
Name:Setiptiline
Formula:C19 H19 N
SMILES:CN1CC2=C(CC1)c1ccccc1Cc1ccccc21
InChi:InChI=1S/C19H19N/c1-20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19(18)13-20/h2-9H,10-13H2,1H3
Synonyms:[4a(13b)M,13aM]-2-methyl-2,3,4,9-tetrahydro-1H-dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine
Definition date:2023-10-09
Last modified:2024-04-26
Release date:2024-05-01
Identifier:[4a(13b)M,13aM]-2-methyl-2,3,4,9-tetrahydro-1H-dibenzo[3,4:6,7]cyclohepta[1,2-c]pyridine
WRU
WRU
Name:Mianserin
Formula:C18 H20 N2
SMILES:CN1CC2N(CC1)c1ccccc1Cc1ccccc21
InChi:InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3/t18-/m1/s1
Definition date:2023-10-10
Last modified:2024-04-26
Release date:2024-05-01
Identifier:(5S,14bS)-2-methyl-1,2,3,4,10,14b-hexahydrodibenzo[c,f]pyrazino[1,2-a]azepine
WUX
WUX
Name:2-[(3~{R},4~{S},5~{S},8~{S},9~{S},10~{S},11~{R},13~{S},14~{S},16~{S})-16-acetyloxy-4,8,10,14-tetramethyl-3,11-bis(oxidanyl)-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-cyclopentyl-pentanoic acid
Formula:C33 H54 O6
SMILES:C[CH]1[CH](O)CC[C]2(C)[CH]1CC[C]3(C)[CH]2[CH](O)C[CH]4[CH]([CH](C[C]34C)OC(C)=O)[CH](CCCC5CCCC5)C(O)=O
InChi:InChI=1S/C33H54O6/c1-19-23-13-16-32(4)29(31(23,3)15-14-25(19)35)26(36)17-24-28(27(39-20(2)34)18-33(24,32)5)22(30(37)38)12-8-11-21-9-6-7-10-21/h19,21-29,35-36H,6-18H2,1-5H3,(H,37,38)/t19-,22-,23-,24-,25+,26+,27-,28-,29-,31-,32-,33-/m0/s1
Definition date:2023-05-22
Last modified:2024-04-26
Release date:2024-05-01
Identifier:2-[(3~{R},4~{S},5~{S},8~{S},9~{S},10~{S},11~{R},13~{S},14~{S},16~{S})-16-acetyloxy-4,8,10,14-tetramethyl-3,11-bis(oxidanyl)-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-cyclopentyl-pentanoic acid
X1L
X1L
Name:N-[(1S)-1-cyclopropyl-3-(methanesulfonyl)propyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide
Formula:C20 H23 F2 N3 O4 S
SMILES:FC(C)(F)c1nc(Oc2ccccc2)c(cn1)C(=O)NC(CCS(C)(=O)=O)C1CC1
InChi:InChI=1S/C20H23F2N3O4S/c1-20(21,22)19-23-12-15(18(25-19)29-14-6-4-3-5-7-14)17(26)24-16(13-8-9-13)10-11-30(2,27)28/h3-7,12-13,16H,8-11H2,1-2H3,(H,24,26)
Definition date:2023-10-19
Last modified:2024-04-26
Release date:2024-05-01
Identifier:N-[(1S)-1-cyclopropyl-3-(methanesulfonyl)propyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide
X8L
X8L
Name:L-gulono-1,4-lactone
Formula:C6 H10 O6
SMILES:OC[CH](O)[CH]1OC(=O)[CH](O)[CH]1O
InChi:InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1
Synonyms:(3S,4R,5R)-5-[(1S)-1,2-bis(oxidanyl)ethyl]-3,4-bis(oxidanyl)oxolan-2-one
Definition date:2023-10-25
Last modified:2024-04-26
Release date:2024-05-01
Identifier:(3~{S},4~{R},5~{R})-5-[(1~{S})-1,2-bis(oxidanyl)ethyl]-3,4-bis(oxidanyl)oxolan-2-one
X8X
X8X
Name:L-galactono-1,4-lactone
Formula:C6 H10 O6
SMILES:OC[CH](O)[CH]1OC(=O)[CH](O)[CH]1O
InChi:InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5+/m0/s1
Synonyms:(3S,4S,5R)-5-[(1S)-1,2-bis(oxidanyl)ethyl]-3,4-bis(oxidanyl)oxolan-2-one
Definition date:2023-10-25
Last modified:2024-04-26
Release date:2024-05-01
Identifier:(3~{S},4~{S},5~{R})-5-[(1~{S})-1,2-bis(oxidanyl)ethyl]-3,4-bis(oxidanyl)oxolan-2-one
XSL
XSL
Name:[2-[2-[[2,2-bis(fluoranyl)-2-(2-fluorophenyl)ethyl]amino]-2-oxidanylidene-ethoxy]phenyl]phosphonic acid
Formula:C16 H15 F3 N O5 P
SMILES:O[P](O)(=O)c1ccccc1OCC(=O)NCC(F)(F)c2ccccc2F
InChi:InChI=1S/C16H15F3NO5P/c17-12-6-2-1-5-11(12)16(18,19)10-20-15(21)9-25-13-7-3-4-8-14(13)26(22,23)24/h1-8H,9-10H2,(H,20,21)(H2,22,23,24)
Definition date:2023-01-30
Last modified:2024-04-26
Release date:2024-05-01
Identifier:[2-[2-[[2,2-bis(fluoranyl)-2-(2-fluorophenyl)ethyl]amino]-2-oxidanylidene-ethoxy]phenyl]phosphonic acid
Y0B
Y0B
Name:2-methoxy-6-{[(1-propyl-1H-benzimidazol-2-yl)amino]methyl}phenol
Formula:C18 H21 N3 O2
SMILES:COc1cccc(CNc2nc3ccccc3n2CCC)c1O
InChi:InChI=1S/C18H21N3O2/c1-3-11-21-15-9-5-4-8-14(15)20-18(21)19-12-13-7-6-10-16(23-2)17(13)22/h4-10,22H,3,11-12H2,1-2H3,(H,19,20)
Definition date:2023-06-09
Last modified:2024-04-26
Release date:2024-05-01
Identifier:2-methoxy-6-{[(1-propyl-1H-benzimidazol-2-yl)amino]methyl}phenol
Y6E
Y6E
Name:1-(4-{6-fluoro-3-[4-(methanesulfonyl)piperazine-1-carbonyl]quinolin-4-yl}phenyl)cyclopropane-1-carbonitrile
Formula:C25 H23 F N4 O3 S
SMILES:O=S(C)(=O)N1CCN(CC1)C(=O)c1cnc2ccc(F)cc2c1c1ccc(cc1)C1(C#N)CC1
InChi:InChI=1S/C25H23FN4O3S/c1-34(32,33)30-12-10-29(11-13-30)24(31)21-15-28-22-7-6-19(26)14-20(22)23(21)17-2-4-18(5-3-17)25(16-27)8-9-25/h2-7,14-15H,8-13H2,1H3
Definition date:2023-06-12
Last modified:2024-04-26
Release date:2024-05-01
Identifier:1-(4-{6-fluoro-3-[4-(methanesulfonyl)piperazine-1-carbonyl]quinolin-4-yl}phenyl)cyclopropane-1-carbonitrile
A1AAB
A1AAB
Name:N-{7-[(1S)-1-methoxyethyl]-2-methyl[1,3]thiazolo[5,4-b]pyridin-6-yl}-N'-[6-(2H-1,2,3-triazol-2-yl)-5-(trifluoromethyl)pyridin-3-yl]urea
Formula:C19 H17 F3 N8 O2 S
SMILES:FC(F)(F)c1cc(cnc1n1nccn1)NC(=O)Nc1cnc2sc(C)nc2c1C(C)OC
InChi:InChI=1S/C19H17F3N8O2S/c1-9(32-3)14-13(8-24-17-15(14)27-10(2)33-17)29-18(31)28-11-6-12(19(20,21)22)16(23-7-11)30-25-4-5-26-30/h4-9H,1-3H3,(H2,28,29,31)
Definition date:2023-12-12
Last modified:2024-04-26
Release date:2024-05-01
Identifier:N-{7-[(1S)-1-methoxyethyl]-2-methyl[1,3]thiazolo[5,4-b]pyridin-6-yl}-N'-[6-(2H-1,2,3-triazol-2-yl)-5-(trifluoromethyl)pyridin-3-yl]urea

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PDB entries from 2024-05-29

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