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VP7
VP7
Name:4-(2-amino-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-11-yl)-2-methylbut-3-yn-2-ol
Formula:C20 H20 N4 O
SMILES:n1cc2c(nc1N)c3c(CCC2)nc4c3cc(C#CC(C)(C)O)cc4
InChi:InChI=1S/C20H20N4O/c1-20(2,25)9-8-12-6-7-15-14(10-12)17-16(23-15)5-3-4-13-11-22-19(21)24-18(13)17/h6-7,10-11,23,25H,3-5H2,1-2H3,(H2,21,22,24)
Definition date:2020-08-31
Last modified:2021-05-14
Release date:2021-05-19
Identifier:4-(2-amino-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-11-yl)-2-methylbut-3-yn-2-ol
Y7V
Y7V
Name:1-fluoranyl-3-iodanyl-benzene
Formula:C6 H4 F I
SMILES:Fc1cccc(I)c1
InChi:InChI=1S/C6H4FI/c7-5-2-1-3-6(8)4-5/h1-4H
Definition date:2021-02-10
Last modified:2021-05-14
Release date:2021-05-19
Identifier:1-fluoranyl-3-iodanyl-benzene
Y84
Y84
Name:1-fluoranylnaphthalene
Formula:C10 H7 F
SMILES:Fc1cccc2ccccc12
InChi:InChI=1S/C10H7F/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
Definition date:2021-02-10
Last modified:2021-05-14
Release date:2021-05-19
Identifier:1-fluoranylnaphthalene
Y87
Y87
Name:1-bromanyl-4-fluoranyl-benzene
Formula:C6 H4 Br F
SMILES:Fc1ccc(Br)cc1
InChi:InChI=1S/C6H4BrF/c7-5-1-3-6(8)4-2-5/h1-4H
Definition date:2021-02-10
Last modified:2021-05-14
Release date:2021-05-19
Identifier:1-bromanyl-4-fluoranyl-benzene
Y8D
Y8D
Name:1-fluoranyl-4-iodanyl-benzene
Formula:C6 H4 F I
SMILES:Fc1ccc(I)cc1
InChi:InChI=1S/C6H4FI/c7-5-1-3-6(8)4-2-5/h1-4H
Definition date:2021-02-10
Last modified:2021-05-14
Release date:2021-05-19
Identifier:1-fluoranyl-4-iodanyl-benzene
Y8G
Y8G
Name:2-butylthiophene
Formula:C8 H12 S
SMILES:CCCCc1sccc1
InChi:InChI=1S/C8H12S/c1-2-3-5-8-6-4-7-9-8/h4,6-7H,2-3,5H2,1H3
Definition date:2021-02-10
Last modified:2021-05-14
Release date:2021-05-19
Identifier:2-butylthiophene
ZNV
ZNV
Name:1-fluoro-2-[(prop-2-en-1-yl)oxy]benzene
Formula:C9 H9 F O
SMILES:Fc1ccccc1OCC=C
InChi:InChI=1S/C9H9FO/c1-2-7-11-9-6-4-3-5-8(9)10/h2-6H,1,7H2
Definition date:2021-05-12
Last modified:2021-05-14
Release date:2021-05-19
Identifier:1-fluoro-2-[(prop-2-en-1-yl)oxy]benzene
Y8M
Y8M
Name:4-(3-phenylpropyl)aniline
Formula:C15 H17 N
SMILES:Nc1ccc(CCCc2ccccc2)cc1
InChi:InChI=1S/C15H17N/c16-15-11-9-14(10-12-15)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12H,4,7-8,16H2
Definition date:2021-02-10
Last modified:2021-05-14
Release date:2021-05-19
Identifier:4-(3-phenylpropyl)aniline
SJN
SJN
Name:4-Hydroxy-7-methyl-1,8-naphthyridine-3-carboxylic acid
Formula:C10 H8 N2 O3
SMILES:Cc1ccc2C(=O)C(=CNc2n1)C(O)=O
InChi:InChI=1S/C10H8N2O3/c1-5-2-3-6-8(13)7(10(14)15)4-11-9(6)12-5/h2-4H,1H3,(H,14,15)(H,11,12,13)
Synonyms:7-methyl-4-oxidanylidene-3~{H}-1,8-naphthyridine-3-carboxylic acid
Definition date:2020-11-18
Last modified:2021-05-14
Release date:2021-05-19
Identifier:7-methyl-4-oxidanylidene-1~{H}-1,8-naphthyridine-3-carboxylic acid
VSY
VSY
Name:(3S)-1-[1-(2-aminopyrimidin-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-methylpent-1-yn-3-ol
Formula:C16 H16 N6 O
SMILES:Nc3nccc(n2c1cc(C#CC(C)(O)CC)ncc1cn2)n3
InChi:InChI=1S/C16H16N6O/c1-3-16(2,23)6-4-12-8-13-11(9-19-12)10-20-22(13)14-5-7-18-15(17)21-14/h5,7-10,23H,3H2,1-2H3,(H2,17,18,21)/t16-/m0/s1
Definition date:2020-09-11
Last modified:2021-05-14
Release date:2021-05-19
Identifier:(3S)-1-[1-(2-aminopyrimidin-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-methylpent-1-yn-3-ol
Z6P
Z6P
Name:2-amino-N-cyclopropyl-5-(4-{[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino}-2-methylphenyl)pyridine-3-carboxamide
Formula:C24 H22 F2 N4 O3
SMILES:O=C(NC1CC1)c1cc(cnc1N)c1ccc(NC(=O)C(O)c2cc(F)cc(F)c2)cc1C
InChi:InChI=1S/C24H22F2N4O3/c1-12-6-18(30-24(33)21(31)13-7-15(25)10-16(26)8-13)4-5-19(12)14-9-20(22(27)28-11-14)23(32)29-17-2-3-17/h4-11,17,21,31H,2-3H2,1H3,(H2,27,28)(H,29,32)(H,30,33)/t21-/m1/s1
Definition date:2021-04-09
Last modified:2021-05-14
Release date:2021-05-19
Identifier:2-amino-N-cyclopropyl-5-(4-{[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino}-2-methylphenyl)pyridine-3-carboxamide
VEB
VEB
Name:[oxidanyl-[(2~{S},3~{S},5~{R},6~{S})-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxy-phosphoryl]methylphosphonic acid
Formula:C7 H21 O26 P7
SMILES:O[P](O)(=O)C[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
InChi:InChI=1S/C7H21O26P7/c8-34(9,10)1-35(11,12)28-2-3(29-36(13,14)15)5(31-38(19,20)21)7(33-40(25,26)27)6(32-39(22,23)24)4(2)30-37(16,17)18/h2-7H,1H2,(H,11,12)(H2,8,9,10)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)/t2-,3-,4-,5+,6-,7-/m0/s1
Synonyms:PCP-InsP7
Definition date:2021-05-11
Last modified:2021-05-14
Release date:2021-05-19
Identifier:[oxidanyl-[(2~{S},3~{S},5~{R},6~{S})-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxy-phosphoryl]methylphosphonic acid
UEJ
UEJ
Name:N-(3-{5-[2-(acetylamino)pyridin-4-yl]-2-(methylsulfanyl)-1H-imidazol-4-yl}phenyl)-2-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-6-fluoro-3-hydroxybenzamide
Formula:C33 H25 F N6 O5 S
SMILES:c6ccc5C(=O)N(Cc4c(ccc(F)c4C(=O)Nc3cccc(c2c(c1cc(NC(C)=O)ncc1)nc(n2)SC)c3)O)C(c5c6)=O
InChi:InChI=1S/C33H25FN6O5S/c1-17(41)36-26-15-19(12-13-35-26)29-28(38-33(39-29)46-2)18-6-5-7-20(14-18)37-30(43)27-23(25(42)11-10-24(27)34)16-40-31(44)21-8-3-4-9-22(21)32(40)45/h3-15,42H,16H2,1-2H3,(H,37,43)(H,38,39)(H,35,36,41)
Definition date:2020-05-12
Last modified:2021-05-14
Release date:2021-05-19
Identifier:N-(3-{5-[2-(acetylamino)pyridin-4-yl]-2-(methylsulfanyl)-1H-imidazol-4-yl}phenyl)-2-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-6-fluoro-3-hydroxybenzamide
UJ7
UJ7
Name:(2S)-1-(N,3-dicyclohexyl-D-alanyl)-4-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide
Formula:C35 H49 N5 O3 S
SMILES:N2(CC(C(NCc1cccs1)=O)N(CC2)C(C(CC3CCCCC3)NC4CCCCC4)=O)C=6OC(c5ccccc5)C(C)N=6
InChi:InChI=1S/C35H49N5O3S/c1-25-32(27-14-7-3-8-15-27)43-35(37-25)39-19-20-40(31(24-39)33(41)36-23-29-18-11-21-44-29)34(42)30(22-26-12-5-2-6-13-26)38-28-16-9-4-10-17-28/h3,7-8,11,14-15,18,21,25-26,28,30-32,38H,2,4-6,9-10,12-13,16-17,19-20,22-24H2,1H3,(H,36,41)/t25-,30-,31+,32-/m1/s1
Definition date:2020-05-18
Last modified:2021-05-14
Release date:2021-05-19
Identifier:(2S)-1-(N,3-dicyclohexyl-D-alanyl)-4-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide
UJA
UJA
Name:(2S)-4-(5-chloro-1,3-benzoxazol-2-yl)-1-(N,3-dicyclohexyl-D-alanyl)-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide
Formula:C32 H42 Cl N5 O3 S
SMILES:C3N(c1oc2c(n1)cc(Cl)cc2)CCN(C3C(NCc4cccs4)=O)C(=O)C(CC5CCCCC5)NC6CCCCC6
InChi:InChI=1S/C32H42ClN5O3S/c33-23-13-14-29-26(19-23)36-32(41-29)37-15-16-38(28(21-37)30(39)34-20-25-12-7-17-42-25)31(40)27(18-22-8-3-1-4-9-22)35-24-10-5-2-6-11-24/h7,12-14,17,19,22,24,27-28,35H,1-6,8-11,15-16,18,20-21H2,(H,34,39)/t27-,28+/m1/s1
Definition date:2020-05-18
Last modified:2021-05-14
Release date:2021-05-19
Identifier:(2S)-4-(5-chloro-1,3-benzoxazol-2-yl)-1-(N,3-dicyclohexyl-D-alanyl)-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide
9ZW
9ZW
Name:4-methyl-3-(morpholin-4-ylmethyl)-7-[(1~{R})-1-phenylethoxy]chromen-2-one
Formula:C23 H25 N O4
SMILES:C[CH](Oc1ccc2C(=C(CN3CCOCC3)C(=O)Oc2c1)C)c4ccccc4
InChi:InChI=1S/C23H25NO4/c1-16-20-9-8-19(27-17(2)18-6-4-3-5-7-18)14-22(20)28-23(25)21(16)15-24-10-12-26-13-11-24/h3-9,14,17H,10-13,15H2,1-2H3/t17-/m1/s1
Definition date:2021-02-09
Last modified:2021-05-14
Release date:2021-05-19
Identifier:4-methyl-3-(morpholin-4-ylmethyl)-7-[(1~{R})-1-phenylethoxy]chromen-2-one
9ZX
9ZX
Name:4-methyl-3-(morpholin-4-ylmethyl)-7-[(2~{S})-2-phenylpropoxy]chromen-2-one
Formula:C24 H27 N O4
SMILES:C[CH](COc1ccc2C(=C(CN3CCOCC3)C(=O)Oc2c1)C)c4ccccc4
InChi:InChI=1S/C24H27NO4/c1-17(19-6-4-3-5-7-19)16-28-20-8-9-21-18(2)22(24(26)29-23(21)14-20)15-25-10-12-27-13-11-25/h3-9,14,17H,10-13,15-16H2,1-2H3/t17-/m1/s1
Definition date:2021-02-09
Last modified:2021-05-14
Release date:2021-05-19
Identifier:4-methyl-3-(morpholin-4-ylmethyl)-7-[(2~{S})-2-phenylpropoxy]chromen-2-one
I33
I33
Name:7-chloro-N-(quinuclidin-3-yl)benzo[b]thiophene-2-carboxamide
Formula:C16 H17 Cl N2 O S
SMILES:Clc1cccc2cc(sc12)C(=O)N[CH]3CN4CCC3CC4
InChi:InChI=1S/C16H17ClN2OS/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19/h1-3,8,10,13H,4-7,9H2,(H,18,20)/t13-/m0/s1
Definition date:2021-04-09
Last modified:2021-05-14
Release date:2021-05-19
Identifier:~{N}-[(3~{R})-1-azabicyclo[2.2.2]octan-3-yl]-7-chloranyl-1-benzothiophene-2-carboxamide
I34
I34
Name:N-(5-Chloro-2,4-dimethoxyphenyl)-N'-(5-methyl-3-isoxazolyl)-urea
Formula:C13 H14 Cl N3 O4
SMILES:COc1cc(OC)c(NC(=O)Nc2cc(C)on2)cc1Cl
InChi:InChI=1S/C13H14ClN3O4/c1-7-4-12(17-21-7)16-13(18)15-9-5-8(14)10(19-2)6-11(9)20-3/h4-6H,1-3H3,(H2,15,16,17,18)
Definition date:2021-04-09
Last modified:2021-05-14
Release date:2021-05-19
Identifier:1-(5-chloranyl-2,4-dimethoxy-phenyl)-3-(5-methyl-1,2-oxazol-3-yl)urea
E5C
E5C
Name:(3R)-3-[[(3S)-3-ethylpiperidin-1-yl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
Formula:C17 H23 N O4
SMILES:CC[CH]1CCCN(C1)C[CH]2Cc3cc(O)cc(O)c3C(=O)O2
InChi:InChI=1S/C17H23NO4/c1-2-11-4-3-5-18(9-11)10-14-7-12-6-13(19)8-15(20)16(12)17(21)22-14/h6,8,11,14,19-20H,2-5,7,9-10H2,1H3/t11-,14+/m0/s1
Definition date:2019-10-17
Last modified:2021-05-14
Release date:2021-05-19
Identifier:(3~{R})-3-[[(3~{S})-3-ethylpiperidin-1-yl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
E5R
E5R
Name:(3R)-3-[[(3R)-3-methylpiperidin-1-yl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
Formula:C16 H21 N O4
SMILES:C[CH]1CCCN(C1)C[CH]2Cc3cc(O)cc(O)c3C(=O)O2
InChi:InChI=1S/C16H21NO4/c1-10-3-2-4-17(8-10)9-13-6-11-5-12(18)7-14(19)15(11)16(20)21-13/h5,7,10,13,18-19H,2-4,6,8-9H2,1H3/t10-,13-/m1/s1
Definition date:2019-10-21
Last modified:2021-05-14
Release date:2021-05-19
Identifier:(3~{R})-3-[[(3~{R})-3-methylpiperidin-1-yl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
FXK
FXK
Name:1~{H}-indol-3-ylmethanol
Formula:C9 H9 N O
SMILES:OCc1c[nH]c2ccccc12
InChi:InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2
Definition date:2018-08-13
Last modified:2021-05-14
Release date:2021-05-19
Identifier:1~{H}-indol-3-ylmethanol
M8T
M8T
Name:2'-fluoro-,3',3'-c-di-AMP
Formula:C20 H22 F2 N10 O10 P2
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](F)[CH](O[CH]5CO[P](O)(=O)O[CH]4[CH]3F)n6cnc7c(N)ncnc67
InChi:InChI=1S/C20H22F2N10O10P2/c21-9-13-7(39-19(9)31-5-29-11-15(23)25-3-27-17(11)31)1-37-43(33,34)42-14-8(2-38-44(35,36)41-13)40-20(10(14)22)32-6-30-12-16(24)26-4-28-18(12)32/h3-10,13-14,19-20H,1-2H2,(H,33,34)(H,35,36)(H2,23,25,27)(H2,24,26,28)/t7-,8-,9-,10-,13-,14-,19-,20-/m1/s1
Definition date:2019-10-07
Last modified:2021-05-14
Release date:2021-05-19
Identifier:9-[(1~{R},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{R})-17-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]purin-6-amine
NY3
NY3
Name:2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl ~{N}-[[3-(1~{H}-imidazol-5-yl)phenyl]methyl]carbamate
Formula:C27 H30 N4 O4
SMILES:CCN(CC)c1ccc2C(=C(CCOC(=O)NCc3cccc(c3)c4[nH]cnc4)C(=O)Oc2c1)C
InChi:InChI=1S/C27H30N4O4/c1-4-31(5-2)21-9-10-22-18(3)23(26(32)35-25(22)14-21)11-12-34-27(33)29-15-19-7-6-8-20(13-19)24-16-28-17-30-24/h6-10,13-14,16-17H,4-5,11-12,15H2,1-3H3,(H,28,30)(H,29,33)
Definition date:2021-02-09
Last modified:2021-05-14
Release date:2021-05-19
Identifier:2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl ~{N}-[[3-(1~{H}-imidazol-5-yl)phenyl]methyl]carbamate
NY6
NY6
Name:3-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl]-8-(1~{H}-imidazol-5-ylcarbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
Formula:C27 H32 N6 O5
SMILES:CCN(CC)c1ccc2C(=C(CCN3C(=O)NC4(CCN(CC4)C(=O)c5[nH]cnc5)C3=O)C(=O)Oc2c1)C
InChi:InChI=1S/C27H32N6O5/c1-4-31(5-2)18-6-7-19-17(3)20(24(35)38-22(19)14-18)8-11-33-25(36)27(30-26(33)37)9-12-32(13-10-27)23(34)21-15-28-16-29-21/h6-7,14-16H,4-5,8-13H2,1-3H3,(H,28,29)(H,30,37)
Definition date:2021-02-09
Last modified:2021-05-14
Release date:2021-05-19
Identifier:3-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl]-8-(1~{H}-imidazol-5-ylcarbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

233249

PDB entries from 2025-03-19

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