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U6R
U6R
Name:3-cyclopropyl-4-(4-methoxyphenyl)-5-oxidanyl-pyrazolo[4,3-c]pyridine
Formula:C16 H15 N3 O2
SMILES:COc1ccc(cc1)c2n(O)ccc3nnc(C4CC4)c23
InChi:InChI=1S/C16H15N3O2/c1-21-12-6-4-11(5-7-12)16-14-13(8-9-19(16)20)17-18-15(14)10-2-3-10/h4-10,20H,2-3H2,1H3
Definition date:2023-08-30
Last modified:2024-03-15
Release date:2024-03-20
Identifier:3-cyclopropyl-4-(4-methoxyphenyl)-5-oxidanyl-pyrazolo[4,3-c]pyridine
U74
U74
Name:3-cyclopropyl-4-(4-methoxyphenyl)-1~{H}-pyrazolo[4,3-c]pyridine
Formula:C16 H15 N3 O
SMILES:COc1ccc(cc1)c2nccc3[nH]nc(C4CC4)c23
InChi:InChI=1S/C16H15N3O/c1-20-12-6-4-10(5-7-12)15-14-13(8-9-17-15)18-19-16(14)11-2-3-11/h4-9,11H,2-3H2,1H3,(H,18,19)
Definition date:2023-08-30
Last modified:2024-03-15
Release date:2024-03-20
Identifier:3-cyclopropyl-4-(4-methoxyphenyl)-1~{H}-pyrazolo[4,3-c]pyridine
U7X
U7X
Name:4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-6-(2-methylindazol-5-yl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one
Formula:C24 H19 F2 N5 O2
SMILES:Cn1cc2cc(ccc2n1)C3=Cc4n[nH]c(C5CC5)c4N(C3=O)c6ccc(OC(F)F)cc6
InChi:InChI=1S/C24H19F2N5O2/c1-30-12-15-10-14(4-9-19(15)29-30)18-11-20-22(21(28-27-20)13-2-3-13)31(23(18)32)16-5-7-17(8-6-16)33-24(25)26/h4-13,24H,2-3H2,1H3,(H,27,28)
Definition date:2023-08-30
Last modified:2024-03-15
Release date:2024-03-20
Identifier:4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-6-(2-methylindazol-5-yl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one
U8E
U8E
Name:4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-6-(4-methoxyphenyl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one
Formula:C23 H19 F2 N3 O3
SMILES:COc1ccc(cc1)C2=Cc3n[nH]c(C4CC4)c3N(C2=O)c5ccc(OC(F)F)cc5
InChi:InChI=1S/C23H19F2N3O3/c1-30-16-8-4-13(5-9-16)18-12-19-21(20(27-26-19)14-2-3-14)28(22(18)29)15-6-10-17(11-7-15)31-23(24)25/h4-12,14,23H,2-3H2,1H3,(H,26,27)
Definition date:2023-08-30
Last modified:2024-03-15
Release date:2024-03-20
Identifier:4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-6-(4-methoxyphenyl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one
Z6F
Z6F
Name:(3S,5R)-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide
Formula:C19 H26 Cl F N4 O3
SMILES:O=C(N1CCN(C)CC1)N1CC(CC(CO)C1)C(=O)Nc1ccc(Cl)c(F)c1
InChi:InChI=1S/C19H26ClFN4O3/c1-23-4-6-24(7-5-23)19(28)25-10-13(12-26)8-14(11-25)18(27)22-15-2-3-16(20)17(21)9-15/h2-3,9,13-14,26H,4-8,10-12H2,1H3,(H,22,27)/t13-,14+/m1/s1
Definition date:2023-03-07
Last modified:2024-03-15
Release date:2024-03-20
Identifier:(3S,5R)-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide
U8R
U8R
Name:4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-2~{H}-pyrazolo[4,3-b]pyridin-5-one
Formula:C16 H13 F2 N3 O2
SMILES:FC(F)Oc1ccc(cc1)N2C(=O)C=Cc3n[nH]c(C4CC4)c23
InChi:InChI=1S/C16H13F2N3O2/c17-16(18)23-11-5-3-10(4-6-11)21-13(22)8-7-12-15(21)14(20-19-12)9-1-2-9/h3-9,16H,1-2H2,(H,19,20)
Definition date:2023-08-30
Last modified:2024-03-15
Release date:2024-03-20
Identifier:4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-2~{H}-pyrazolo[4,3-b]pyridin-5-one
U96
U96
Name:3-cyclopropyl-6-(2-methylindazol-5-yl)-4-(6-methylpyridin-3-yl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one
Formula:C23 H20 N6 O
SMILES:Cn1cc2cc(ccc2n1)C3=Cc4n[nH]c(C5CC5)c4N(C3=O)c6ccc(C)nc6
InChi:InChI=1S/C23H20N6O/c1-13-3-7-17(11-24-13)29-22-20(25-26-21(22)14-4-5-14)10-18(23(29)30)15-6-8-19-16(9-15)12-28(2)27-19/h3,6-12,14H,4-5H2,1-2H3,(H,25,26)
Definition date:2023-08-30
Last modified:2024-03-15
Release date:2024-03-20
Identifier:3-cyclopropyl-6-(2-methylindazol-5-yl)-4-(6-methylpyridin-3-yl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one
Z7N
Z7N
Name:(3S,5R)-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide
Formula:C21 H30 Cl F N4 O3
SMILES:CC1CN(CC(C)N1C)C(=O)N1CC(CC(CO)C1)C(=O)Nc1ccc(Cl)c(F)c1
InChi:InChI=1S/C21H30ClFN4O3/c1-13-8-26(9-14(2)25(13)3)21(30)27-10-15(12-28)6-16(11-27)20(29)24-17-4-5-18(22)19(23)7-17/h4-5,7,13-16,28H,6,8-12H2,1-3H3,(H,24,29)/t13-,14+,15-,16+/m1/s1
Definition date:2023-03-07
Last modified:2024-03-15
Release date:2024-03-20
Identifier:(3S,5R)-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide
ZBL
ZBL
Name:8-chloro-11-(1-beta-D-glucopyranuronosylpiperidin-4-ylidene)-3-hydroxy-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine
Formula:C25 H27 Cl N2 O7
SMILES:Clc1cc2CCc3cc(O)cnc3C(c2cc1)=C1/CCN(CC1)C1OC(C(O)C(O)C1O)C(=O)O
InChi:InChI=1S/C25H27ClN2O7/c26-15-3-4-17-13(9-15)1-2-14-10-16(29)11-27-19(14)18(17)12-5-7-28(8-6-12)24-22(32)20(30)21(31)23(35-24)25(33)34/h3-4,9-11,20-24,29-32H,1-2,5-8H2,(H,33,34)/t20-,21-,22+,23-,24+/m0/s1
Definition date:2023-03-08
Last modified:2024-03-15
Release date:2024-03-20
Identifier:8-chloro-11-(1-beta-D-glucopyranuronosylpiperidin-4-ylidene)-3-hydroxy-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine
ZG5
ZG5
Name:11-(4-beta-D-glucopyranuronosylpiperazin-1-yl)dibenzo[b,f][1,4]thiazepine
Formula:C23 H25 N3 O6 S
SMILES:O=C(O)C1OC(C(O)C(O)C1O)N1CCN(CC1)C1=Nc2ccccc2Sc2ccccc21
InChi:InChI=1S/C23H25N3O6S/c27-17-18(28)20(23(30)31)32-22(19(17)29)26-11-9-25(10-12-26)21-13-5-1-3-7-15(13)33-16-8-4-2-6-14(16)24-21/h1-8,17-20,22,27-29H,9-12H2,(H,30,31)/t17-,18-,19+,20-,22+/m0/s1
Definition date:2023-03-09
Last modified:2024-03-15
Release date:2024-03-20
Identifier:11-(4-beta-D-glucopyranuronosylpiperazin-1-yl)dibenzo[b,f][1,4]thiazepine
ZKE
ZKE
Name:Mevaldyl-Coenzyme A
Formula:C27 H46 N7 O20 P3 S
SMILES:O=C(O)CC(C)(O)CC(O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O
InChi:InChI=1S/C27H46N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,17,19-21,25,38-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,17-,19-,20-,21+,25-,27+/m1/s1
Synonyms:(3R,5R,9R,19R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9,19,21-pentahydroxy-8,8,21-trimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphatricosan-23-oic acid (non-preferred name)
Definition date:2023-06-27
Last modified:2024-03-15
Release date:2024-03-20
Identifier:(3R,5R,9R,19R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9,19,21-pentahydroxy-8,8,21-trimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphatricosan-23-oic acid (non-preferred name)
ZQ6
ZQ6
Name:(3~{R},4~{R})-4-[[[7-[(2-methoxyphenyl)methylamino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
Formula:C23 H32 N6 O2
SMILES:COc1ccccc1CNc2cc(NC[CH]3CCNC[CH]3O)nc4n2ncc4C(C)C
InChi:InChI=1S/C23H32N6O2/c1-15(2)18-13-27-29-22(26-12-17-6-4-5-7-20(17)31-3)10-21(28-23(18)29)25-11-16-8-9-24-14-19(16)30/h4-7,10,13,15-16,19,24,26,30H,8-9,11-12,14H2,1-3H3,(H,25,28)/t16-,19+/m1/s1
Definition date:2023-06-30
Last modified:2024-03-15
Release date:2024-03-20
Identifier:(3~{R},4~{R})-4-[[[7-[(2-methoxyphenyl)methylamino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
ZV1
ZV1
Name:N-{4-[5-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)pentyl]-2-fluorobenzoyl}-D-glutamic acid
Formula:C23 H26 F N5 O6
SMILES:O=C(O)C(CCC(=O)O)NC(=O)c1ccc(cc1F)CCCCCn1ccc2N=C(N)NC(=O)c21
InChi:InChI=1S/C23H26FN5O6/c24-15-12-13(5-6-14(15)20(32)26-17(22(34)35)7-8-18(30)31)4-2-1-3-10-29-11-9-16-19(29)21(33)28-23(25)27-16/h5-6,9,11-12,17H,1-4,7-8,10H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t17-/m1/s1
Definition date:2023-04-05
Last modified:2024-03-15
Release date:2024-03-20
Identifier:N-{4-[5-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)pentyl]-2-fluorobenzoyl}-D-glutamic acid
ZVR
ZVR
Name:N-{4-[3-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)propyl]-2-fluorobenzoyl}-L-glutamic acid
Formula:C21 H22 F N5 O6
SMILES:O=C(O)C(CCC(=O)O)NC(=O)c1ccc(cc1F)CCCn1ccc2N=C(N)NC(=O)c21
InChi:InChI=1S/C21H22FN5O6/c22-13-10-11(2-1-8-27-9-7-14-17(27)19(31)26-21(23)25-14)3-4-12(13)18(30)24-15(20(32)33)5-6-16(28)29/h3-4,7,9-10,15H,1-2,5-6,8H2,(H,24,30)(H,28,29)(H,32,33)(H3,23,25,26,31)/t15-/m0/s1
Definition date:2023-04-06
Last modified:2024-03-15
Release date:2024-03-20
Identifier:N-{4-[3-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)propyl]-2-fluorobenzoyl}-L-glutamic acid
VBU
VBU
Name:3-chloranyl-6-(4-methylpiperazin-1-yl)-11~{H}-benzo[b][1,4]benzodiazepine
Formula:C18 H19 Cl N4
SMILES:CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24
InChi:InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
Synonyms:Clozapine
Definition date:2023-07-14
Last modified:2024-03-15
Release date:2024-03-20
Identifier:3-chloranyl-6-(4-methylpiperazin-1-yl)-11~{H}-benzo[b][1,4]benzodiazepine
VCF
VCF
Name:2-chloranyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
Formula:C18 H18 Cl N3 O
SMILES:CN1CCN(CC1)C2=Nc3ccc(Cl)cc3Oc4ccccc24
InChi:InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-4-2-3-5-16(14)23-17-12-13(19)6-7-15(17)20-18/h2-7,12H,8-11H2,1H3
Synonyms:VUF-6884
Definition date:2023-07-14
Last modified:2024-03-15
Release date:2024-03-20
Identifier:2-chloranyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
VCL
VCL
Name:3-(1~{H}-imidazol-4-yl)propyl ~{N}'-[(4-chlorophenyl)methyl]carbamimidothioate
Formula:C14 H17 Cl N4 S
SMILES:NC(SCCCc1c[nH]cn1)=NCc2ccc(Cl)cc2
InChi:InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)
Synonyms:Clobenpropit
Definition date:2023-07-14
Last modified:2024-03-15
Release date:2024-03-20
Identifier:3-(1~{H}-imidazol-4-yl)propyl ~{N}'-[(4-chlorophenyl)methyl]carbamimidothioate
WD9
WD9
Name:2-[(3S)-piperidin-3-yl]oxy-8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
Formula:C23 H28 N8 O
SMILES:CC(C)c1cnn2c(NCc3ccccc3n4cccn4)nc(O[CH]5CCCNC5)nc12
InChi:InChI=1S/C23H28N8O/c1-16(2)19-15-27-31-21(19)28-23(32-18-8-5-10-24-14-18)29-22(31)25-13-17-7-3-4-9-20(17)30-12-6-11-26-30/h3-4,6-7,9,11-12,15-16,18,24H,5,8,10,13-14H2,1-2H3,(H,25,28,29)/t18-/m0/s1
Definition date:2023-05-12
Last modified:2024-03-15
Release date:2024-03-20
Identifier:2-[(3~{S})-piperidin-3-yl]oxy-8-propan-2-yl-~{N}-[(2-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
HZA
HZA
Name:2,5,8,11,14,17,20,23,26-nonaoxaoctacosane
Formula:C19 H40 O9
SMILES:CCOCCOCCOCCOCCOCCOCCOCCOCCOC
InChi:InChI=1S/C19H40O9/c1-3-21-6-7-23-10-11-25-14-15-27-18-19-28-17-16-26-13-12-24-9-8-22-5-4-20-2/h3-19H2,1-2H3
Definition date:2018-07-30
Last modified:2024-03-15
Release date:2024-03-20
Identifier:2,5,8,11,14,17,20,23,26-nonaoxaoctacosane
WK2
WK2
Name:(7M)-4-methyl-7-(4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinolin-2-amine
Formula:C20 H21 N3 O
SMILES:Nc1nc2cc(ccc2c(C)c1)c1ccc2OCCN(C)Cc2c1
InChi:InChI=1S/C20H21N3O/c1-13-9-20(21)22-18-11-15(3-5-17(13)18)14-4-6-19-16(10-14)12-23(2)7-8-24-19/h3-6,9-11H,7-8,12H2,1-2H3,(H2,21,22)
Definition date:2023-10-05
Last modified:2024-03-08
Release date:2024-03-13
Identifier:(7M)-4-methyl-7-(4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinolin-2-amine
WRI
WRI
Name:(7M)-7-[(9S)-9-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-4-methylquinolin-2-amine
Formula:C21 H23 N3
SMILES:NC1CCCCc2ccc(cc21)c1cc2nc(N)cc(C)c2cc1
InChi:InChI=1S/C21H23N3/c1-13-10-21(23)24-20-12-16(8-9-17(13)20)15-7-6-14-4-2-3-5-19(22)18(14)11-15/h6-12,19H,2-5,22H2,1H3,(H2,23,24)/t19-/m0/s1
Definition date:2023-10-10
Last modified:2024-03-08
Release date:2024-03-13
Identifier:(7M)-7-[(9S)-9-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-4-methylquinolin-2-amine
OD0
OD0
Name:(1~{S},2~{R},3~{S},6~{S})-6-fluoranylcyclohex-4-ene-1,2,3-triol
Formula:C6 H9 F O3
SMILES:O[CH]1C=C[CH](F)[CH](O)[CH]1O
InChi:InChI=1S/C6H9FO3/c7-3-1-2-4(8)6(10)5(3)9/h1-6,8-10H/t3-,4-,5+,6+/m0/s1
Definition date:2022-09-05
Last modified:2024-03-08
Release date:2024-03-13
Identifier:(1~{S},2~{R},3~{S},6~{S})-6-fluoranylcyclohex-4-ene-1,2,3-triol
WTE
WTE
Name:N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-[(2S,3Z)-1-[(2S)-oxolan-2-yl]-3-(2-oxooxolan-3-ylidene)propan-2-yl]-L-leucinamide
Formula:C34 H42 F N3 O7
SMILES:Fc1ccc(cc1)CC(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCCO1)C=C1CCOC1=O
InChi:InChI=1S/C34H42FN3O7/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/h3-5,7-8,10-13,19,22,27-30H,6,9,14-18,20-21H2,1-2H3,(H,36,39)(H,37,40)(H,38,42)/b25-19-/t27-,28+,29+,30+/m1/s1
Synonyms:GSK4365096A
Definition date:2023-10-12
Last modified:2024-03-08
Release date:2024-03-13
Identifier:N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-[(2S,3Z)-1-[(2S)-oxolan-2-yl]-3-(2-oxooxolan-3-ylidene)propan-2-yl]-L-leucinamide
OIW
OIW
Name:(2~{S},3~{S},4~{R})-cyclohex-5-ene-1,2,3,4-tetrol
Formula:C6 H10 O4
SMILES:O[CH]1C=C[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C6H10O4/c7-3-1-2-4(8)6(10)5(3)9/h1-10H/t3-,4+,5-,6-/m0/s1
Synonyms:D-carbaxylosyl chloride
Definition date:2022-09-08
Last modified:2024-03-08
Release date:2024-03-13
Identifier:(1~{S},2~{S},3~{S},4~{R})-cyclohex-5-ene-1,2,3,4-tetrol
OIZ
OIZ
Name:(1~{S},2~{R},3~{S},6~{S})-6-chloranylcyclohex-4-ene-1,2,3-triol
Formula:C6 H9 Cl O3
SMILES:O[CH]1C=C[CH](Cl)[CH](O)[CH]1O
InChi:InChI=1S/C6H9ClO3/c7-3-1-2-4(8)6(10)5(3)9/h1-6,8-10H/t3-,4-,5+,6+/m0/s1
Synonyms:L-carbaxylosyl chloride
Definition date:2022-09-08
Last modified:2024-03-08
Release date:2024-03-13
Identifier:(1~{S},2~{R},3~{S},6~{S})-6-chloranylcyclohex-4-ene-1,2,3-triol

220472

PDB entries from 2024-05-29

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