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A1AOF
A1AOF
Name:(2S)-1-{[(1R,5R)-3-azabicyclo[3.1.0]hexan-6-yl]amino}-3-(3,5-dichlorophenoxy)propan-2-ol
Formula:C14 H18 Cl2 N2 O2
SMILES:Clc1cc(cc(Cl)c1)OCC(O)CNC1C2CNCC21
InChi:InChI=1S/C14H18Cl2N2O2/c15-8-1-9(16)3-11(2-8)20-7-10(19)4-18-14-12-5-17-6-13(12)14/h1-3,10,12-14,17-19H,4-7H2/t10-,12-,13-/m0/s1
Definition date:2024-04-19
Last modified:2024-05-03
Release date:2024-05-08
Identifier:(2S)-1-{[(1R,5R)-3-azabicyclo[3.1.0]hexan-6-yl]amino}-3-(3,5-dichlorophenoxy)propan-2-ol
A1AON
A1AON
Name:(2S)-1-(3,4-dichlorophenoxy)-3-(4-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}piperidin-1-yl)propan-2-ol
Formula:C19 H21 Cl2 F3 N4 O2
SMILES:OC(CN1CCC(CC1)Nc1nc(ccn1)C(F)(F)F)COc1ccc(Cl)c(Cl)c1
InChi:InChI=1S/C19H21Cl2F3N4O2/c20-15-2-1-14(9-16(15)21)30-11-13(29)10-28-7-4-12(5-8-28)26-18-25-6-3-17(27-18)19(22,23)24/h1-3,6,9,12-13,29H,4-5,7-8,10-11H2,(H,25,26,27)/t13-/m0/s1
Definition date:2024-04-19
Last modified:2024-05-03
Release date:2024-05-08
Identifier:(2S)-1-(3,4-dichlorophenoxy)-3-(4-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}piperidin-1-yl)propan-2-ol
A1API
A1API
Name:(4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-{(1E)-3-[(2-methoxyethyl)amino]-3-oxoprop-1-en-1-yl}-1H-pyrrole-3-carboxamide
Formula:C26 H24 Cl2 F2 N4 O4
SMILES:O=C(NC(CC(N)=O)c1ccc(F)c(Cl)c1)c1c[NH]c(/C=C/C(=O)NCCOC)c1c1ccc(Cl)cc1F
InChi:InChI=1S/C26H24Cl2F2N4O4/c1-38-9-8-32-24(36)7-6-21-25(16-4-3-15(27)11-20(16)30)17(13-33-21)26(37)34-22(12-23(31)35)14-2-5-19(29)18(28)10-14/h2-7,10-11,13,22,33H,8-9,12H2,1H3,(H2,31,35)(H,32,36)(H,34,37)/b7-6+/t22-/m0/s1
Definition date:2024-04-22
Last modified:2024-05-03
Release date:2024-05-08
Identifier:(4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-{(1E)-3-[(2-methoxyethyl)amino]-3-oxoprop-1-en-1-yl}-1H-pyrrole-3-carboxamide
A1H1O
A1H1O
Name:(1R,5S,9S,16R,20R,24S,28S,35R)-22-(Dihydroxyphosphoryloxy)tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2(23),3,6,8(17),10,12,14,18,21,25,27(36),29,31,33,37-pentadecaen-3-ol
Formula:C42 H31 O5 P
SMILES:Oc1c2[CH]3C[CH](c4cc5[CH]6C[CH](c7ccccc67)c5cc34)c2c(O[P](O)(O)=O)c8[CH]9C[CH](c%10cc%11[CH]%12C[CH](c%13ccccc%12%13)c%11cc9%10)c18
InChi:InChI=1S/C42H31O5P/c43-41-37-33-15-35(31-13-27-23-9-21(25(27)11-29(31)33)17-5-1-3-7-19(17)23)39(37)42(47-48(44,45)46)40-36-16-34(38(40)41)30-12-26-22-10-24(28(26)14-32(30)36)20-8-4-2-6-18(20)22/h1-8,11-14,21-24,33-36,43H,9-10,15-16H2,(H2,44,45,46)/t21-,22+,23+,24-,33-,34+,35+,36-
Definition date:2024-01-03
Last modified:2024-05-03
Release date:2024-05-08
A1H9R
A1H9R
Name:~{N}-(cyclobutylmethyl)-1,3-dimethyl-pyrazole-4-carboxamide
Formula:C11 H17 N3 O
SMILES:Cn1cc(C(=O)NCC2CCC2)c(C)n1
InChi:InChI=1S/C11H17N3O/c1-8-10(7-14(2)13-8)11(15)12-6-9-4-3-5-9/h7,9H,3-6H2,1-2H3,(H,12,15)
Definition date:2024-04-29
Last modified:2024-05-03
Release date:2024-05-08
Identifier:~{N}-(cyclobutylmethyl)-1,3-dimethyl-pyrazole-4-carboxamide
A1H9X
A1H9X
Name:5-[(phenylmethyl)amino]-1~{H}-pyrimidine-2,4-dione
Formula:C11 H11 N3 O2
SMILES:O=C1NC=C(NCc2ccccc2)C(=O)N1
InChi:InChI=1S/C11H11N3O2/c15-10-9(7-13-11(16)14-10)12-6-8-4-2-1-3-5-8/h1-5,7,12H,6H2,(H2,13,14,15,16)
Synonyms:5-(Benzylamino)pyrimidine-2,4(1h,3h)-dione
Definition date:2024-04-29
Last modified:2024-05-03
Release date:2024-05-08
Identifier:5-[(phenylmethyl)amino]-1~{H}-pyrimidine-2,4-dione
A1ACD
A1ACD
Name:1-{2-deoxy-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione
Formula:C11 H19 N2 O13 P3
SMILES:O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC1OC(CC1O)N1C=C(C)C(=O)NC1=O
InChi:InChI=1S/C11H19N2O13P3/c1-6-3-13(11(16)12-10(6)15)9-2-7(14)8(25-9)4-24-27(17,18)5-28(19,20)26-29(21,22)23/h3,7-9,14H,2,4-5H2,1H3,(H,17,18)(H,19,20)(H,12,15,16)(H2,21,22,23)/t7-,8-,9-/m1/s1
Definition date:2024-01-10
Last modified:2024-05-03
Release date:2024-05-08
Identifier:1-{2-deoxy-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione
A1AD8
A1AD8
Name:(2P,3P,8S)-2-(5-fluoropyridin-2-yl)-6,6-dimethyl-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
Formula:C19 H17 F N6 O
SMILES:Fc1ccc(nc1)c1nn2CC(C)(C)OCc2c1c1ccnc2[NH]ncc21
InChi:InChI=1S/C19H17FN6O/c1-19(2)10-26-15(9-27-19)16(12-5-6-21-18-13(12)8-23-24-18)17(25-26)14-4-3-11(20)7-22-14/h3-8H,9-10H2,1-2H3,(H,21,23,24)
Definition date:2024-02-05
Last modified:2024-05-03
Release date:2024-05-08
Identifier:(2P,3P,8S)-2-(5-fluoropyridin-2-yl)-6,6-dimethyl-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
A1AD9
A1AD9
Name:(4M)-4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
Formula:C17 H13 F N4
SMILES:Cn1cc(c(n1)c1ccc(F)cc1)c1ccnc2[NH]ccc21
InChi:InChI=1S/C17H13FN4/c1-22-10-15(13-6-8-19-17-14(13)7-9-20-17)16(21-22)11-2-4-12(18)5-3-11/h2-10H,1H3,(H,19,20)
Definition date:2024-02-05
Last modified:2024-05-03
Release date:2024-05-08
Identifier:(4M)-4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
A1AJ8
A1AJ8
Name:(3-fluorophenyl)(piperazin-1-yl)methanone
Formula:C11 H13 F N2 O
SMILES:O=C(c1cccc(F)c1)N1CCNCC1
InChi:InChI=1S/C11H13FN2O/c12-10-3-1-2-9(8-10)11(15)14-6-4-13-5-7-14/h1-3,8,13H,4-7H2
Definition date:2024-04-03
Last modified:2024-05-03
Release date:2024-05-08
Identifier:(3-fluorophenyl)(piperazin-1-yl)methanone
A1AJ9
A1AJ9
Name:4-methoxy-2-(piperazin-1-yl)pyrimidine
Formula:C9 H14 N4 O
SMILES:COc1nc(ncc1)N1CCNCC1
InChi:InChI=1S/C9H14N4O/c1-14-8-2-3-11-9(12-8)13-6-4-10-5-7-13/h2-3,10H,4-7H2,1H3
Definition date:2024-04-03
Last modified:2024-05-03
Release date:2024-05-08
Identifier:4-methoxy-2-(piperazin-1-yl)pyrimidine
A1AJQ
A1AJQ
Name:4-(piperazin-1-yl)quinoline
Formula:C13 H15 N3
SMILES:c1cc(c2ccccc2n1)N1CCNCC1
InChi:InChI=1S/C13H15N3/c1-2-4-12-11(3-1)13(5-6-15-12)16-9-7-14-8-10-16/h1-6,14H,7-10H2
Definition date:2024-04-03
Last modified:2024-05-03
Release date:2024-05-08
Identifier:4-(piperazin-1-yl)quinoline
KFF
KFF
Name:(3-{(2S,4S)-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-/m0/s1
Definition date:2023-08-11
Last modified:2024-05-03
Release date:2024-05-08
Identifier:(3-{(2S,4S)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-[(2-phosphonoethoxy)methyl]pyrrolidin-1-yl}-3-oxopropyl)phosphonic acid
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
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
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
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
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
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
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
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)
W53
W53
Name:3-(7-azanyl-1,8-naphthyridin-2-yl)-2-[(7-azanyl-1,8-naphthyridin-2-yl)methyl]-~{N}-(3-azanylpropyl)propanamide
Formula:C23 H26 N8 O
SMILES:NCCCNC(=O)C(Cc1ccc2ccc(N)nc2n1)Cc3ccc4ccc(N)nc4n3
InChi:InChI=1S/C23H26N8O/c24-10-1-11-27-23(32)16(12-17-6-2-14-4-8-19(25)30-21(14)28-17)13-18-7-3-15-5-9-20(26)31-22(15)29-18/h2-9,16H,1,10-13,24H2,(H,27,32)(H2,25,28,30)(H2,26,29,31)
Definition date:2023-09-25
Last modified:2024-04-26
Release date:2024-05-01
Identifier:3-(7-azanyl-1,8-naphthyridin-2-yl)-2-[(7-azanyl-1,8-naphthyridin-2-yl)methyl]-~{N}-(3-azanylpropyl)propanamide
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
UTI
UTI
Name:(1~{S},2~{S})-1-(6-bromanyl-2-methoxy-quinolin-3-yl)-2-(2,6-dimethoxypyridin-4-yl)-4-(dimethylamino)-1-(2-fluoranyl-3-methoxy-phenyl)butan-2-ol
Formula:C30 H33 Br F N3 O5
SMILES:COc1cc(cc(OC)n1)[C](O)(CCN(C)C)[CH](c2cccc(OC)c2F)c3cc4cc(Br)ccc4nc3OC
InChi:InChI=1S/C30H33BrFN3O5/c1-35(2)13-12-30(36,19-16-25(38-4)34-26(17-19)39-5)27(21-8-7-9-24(37-3)28(21)32)22-15-18-14-20(31)10-11-23(18)33-29(22)40-6/h7-11,14-17,27,36H,12-13H2,1-6H3/t27-,30-/m1/s1
Synonyms:TBAJ-587
Definition date:2023-06-21
Last modified:2024-04-26
Release date:2024-05-01
Identifier:(1~{S},2~{S})-1-(6-bromanyl-2-methoxy-quinolin-3-yl)-2-(2,6-dimethoxypyridin-4-yl)-4-(dimethylamino)-1-(2-fluoranyl-3-methoxy-phenyl)butan-2-ol

222415

PDB entries from 2024-07-10

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