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UTG
UTG
Name:N-(2-chlorophenyl)-N'-[(furan-2-yl)methyl]thiourea
Formula:C12 H11 Cl N2 O S
SMILES:c1cccc(c1NC(NCc2ccco2)=S)Cl
InChi:InChI=1S/C12H11ClN2OS/c13-10-5-1-2-6-11(10)15-12(17)14-8-9-4-3-7-16-9/h1-7H,8H2,(H2,14,15,17)
Definition date:2020-06-01
Last modified:2021-07-23
Release date:2021-07-28
Identifier:N-(2-chlorophenyl)-N'-[(furan-2-yl)methyl]thiourea
V9Q
V9Q
Name:(3S)-3-(1H-indol-4-yl)-N7-methyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
Formula:C24 H23 N3 O4
SMILES:CNC(=O)c1cc(cc2[CH](COc12)c3cccc4[nH]ccc34)C(=O)NC5[CH]6COC[CH]56
InChi:InChI=1S/C24H23N3O4/c1-25-24(29)16-8-12(23(28)27-21-18-9-30-10-19(18)21)7-15-17(11-31-22(15)16)13-3-2-4-20-14(13)5-6-26-20/h2-8,17-19,21,26H,9-11H2,1H3,(H,25,29)(H,27,28)/t17-,18-,19+,21+/m0/s1
Synonyms:N5-((1R,5S,6r)-3-oxabicyclo[3.1.0]hexan-6-yl)-3-(1H-indol-4-yl)-N7-methyl-2,3-dihydrobenzofuran-5,7-dicarboxamide
Definition date:2021-05-02
Last modified:2021-07-23
Release date:2021-07-28
Identifier:(3~{S})-3-(1~{H}-indol-4-yl)-~{N}7-methyl-~{N}5-[(1~{R},5~{S})-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
QTB
QTB
Name:(3~{E},5~{E},7~{E})-6-methyl-8-[(6~{R})-2,2,6-trimethylcyclohexyl]octa-3,5,7-trien-2-one
Formula:C18 H28 O
SMILES:C[CH]1CCCC(C)(C)[CH]1C=CC(C)=CC=CC(C)=O
InChi:InChI=1S/C18H28O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h6,8,10-12,15,17H,7,9,13H2,1-5H3/b10-6+,12-11+,14-8+/t15-,17+/m1/s1
Definition date:2020-08-06
Last modified:2021-07-23
Release date:2021-07-28
Identifier:(3~{E},5~{E},7~{E})-6-methyl-8-[(6~{R})-2,2,6-trimethylcyclohexyl]octa-3,5,7-trien-2-one
YFP
YFP
Name:1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol
Formula:C40 H77 O10 P
SMILES:O=C(OC(COP(O)(=O)OCC(O)CO)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC
InChi:InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/t37?,38-/m1/s1
Definition date:2021-02-25
Last modified:2021-07-23
Release date:2021-07-28
Identifier:(19R,22R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl octadec-9-enoate
YFS
YFS
Name:N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-D-leucinamide
Formula:C16 H21 N3 O3
SMILES:c1(ccc(cc1OC)NC(C(N)CC(C)C)=O)c2ocnc2
InChi:InChI=1S/C16H21N3O3/c1-10(2)6-13(17)16(20)19-11-4-5-12(14(7-11)21-3)15-8-18-9-22-15/h4-5,7-10,13H,6,17H2,1-3H3,(H,19,20)/t13-/m1/s1
Definition date:2021-02-26
Last modified:2021-07-23
Release date:2021-07-28
Identifier:N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-D-leucinamide
YFV
YFV
Name:5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine
Formula:C23 H28 N8 S
SMILES:c3(c1n(ccc1CN2CCC(CC2)N)ncn3)Nc4cccc(c4)c5sc(C(C)C)nn5
InChi:InChI=1S/C23H28N8S/c1-15(2)22-28-29-23(32-22)16-4-3-5-19(12-16)27-21-20-17(6-11-31(20)26-14-25-21)13-30-9-7-18(24)8-10-30/h3-6,11-12,14-15,18H,7-10,13,24H2,1-2H3,(H,25,26,27)
Definition date:2021-02-26
Last modified:2021-07-23
Release date:2021-07-28
Identifier:5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine
YFY
YFY
Name:(2R,3R)-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(propan-2-yl)piperidine-2-carboxamide
Formula:C19 H25 N3 O3
SMILES:COc2cc(ccc2c1cnco1)NC(=O)C3C(C(C)C)CCCN3
InChi:InChI=1S/C19H25N3O3/c1-12(2)14-5-4-8-21-18(14)19(23)22-13-6-7-15(16(9-13)24-3)17-10-20-11-25-17/h6-7,9-12,14,18,21H,4-5,8H2,1-3H3,(H,22,23)/t14-,18-/m1/s1
Definition date:2021-02-26
Last modified:2021-07-23
Release date:2021-07-28
Identifier:(2R,3R)-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(propan-2-yl)piperidine-2-carboxamide
ZKM
ZKM
Name:N-[(1S,2R,3E)-2-hydroxy-1-{[(3-O-sulfo-beta-D-galactopyranosyl)oxy]methyl}heptadec-3-en-1-yl]-hexadecanamide
Formula:C40 H77 N O11 S
SMILES:CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCCCCC
InChi:InChI=1S/C40H77NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-50-40-38(46)39(52-53(47,48)49)37(45)35(31-42)51-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,33-35,37-40,42-43,45-46H,3-26,28,30-32H2,1-2H3,(H,41,44)(H,47,48,49)/b29-27+/t33-,34+,35+,37-,38+,39-,40+/m0/s1
Definition date:2021-04-30
Last modified:2021-07-23
Release date:2021-07-28
Identifier:N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-beta-D-galactopyranosyl)oxy]octadec-4-en-2-yl}hexadecanamide
VCD
VCD
Name:4-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonyl)cyclopropyl]pyrimidin-2-yl}-1H-indole
Formula:C21 H24 N4 O3 S
SMILES:C5OCC(C)N(c4cc(C1(S(C)(=O)=O)CC1)nc(c2cccc3c2ccn3)n4)C5
InChi:InChI=1S/C21H24N4O3S/c1-14-13-28-11-10-25(14)19-12-18(21(7-8-21)29(2,26)27)23-20(24-19)16-4-3-5-17-15(16)6-9-22-17/h3-6,9,12,14,22H,7-8,10-11,13H2,1-2H3/t14-/m1/s1
Definition date:2020-07-27
Last modified:2021-07-23
Release date:2021-07-28
Identifier:4-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonyl)cyclopropyl]pyrimidin-2-yl}-1H-indole
VE5
VE5
Name:N5-cyclopropyl-N3-methyl-1-(phenylmethyl)pyrazole-3,5-dicarboxamide
Formula:C16 H18 N4 O2
SMILES:CNC(=O)c1cc(n(Cc2ccccc2)n1)C(=O)NC3CC3
InChi:InChI=1S/C16H18N4O2/c1-17-15(21)13-9-14(16(22)18-12-7-8-12)20(19-13)10-11-5-3-2-4-6-11/h2-6,9,12H,7-8,10H2,1H3,(H,17,21)(H,18,22)
Synonyms:1-benzyl-N5-cyclopropyl-N3-methyl-1H-pyrazole-3,5-dicarboxamide
Definition date:2021-05-07
Last modified:2021-07-23
Release date:2021-07-28
Identifier:~{N}5-cyclopropyl-~{N}3-methyl-1-(phenylmethyl)pyrazole-3,5-dicarboxamide
XNG
XNG
Name:4-(decanoylamino)butanoic acid
Formula:C14 H27 N O3
SMILES:C(CCC(=O)O)NC(CCCCCCCCC)=O
InChi:InChI=1S/C14H27NO3/c1-2-3-4-5-6-7-8-10-13(16)15-12-9-11-14(17)18/h2-12H2,1H3,(H,15,16)(H,17,18)
Definition date:2020-12-22
Last modified:2021-07-23
Release date:2021-07-28
Identifier:4-(decanoylamino)butanoic acid
Z7S
Z7S
Name:N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide
Formula:C9 H18 N2 O5
SMILES:OC1C(O)C(NC(C)=O)C(CO)NC1CO
InChi:InChI=1S/C9H18N2O5/c1-4(14)10-7-5(2-12)11-6(3-13)8(15)9(7)16/h5-9,11-13,15-16H,2-3H2,1H3,(H,10,14)/t5-,6-,7+,8-,9-/m1/s1
Definition date:2021-04-12
Last modified:2021-07-23
Release date:2021-07-28
Identifier:N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide
Y6P
Y6P
Name:7-methyl-3-(1~{H}-pyrazol-4-yl)-1~{H}-indole-2-carboxylic acid
Formula:C13 H11 N3 O2
SMILES:Cc1cccc2c1[nH]c(C(O)=O)c2c3c[nH]nc3
InChi:InChI=1S/C13H11N3O2/c1-7-3-2-4-9-10(8-5-14-15-6-8)12(13(17)18)16-11(7)9/h2-6,16H,1H3,(H,14,15)(H,17,18)
Definition date:2021-02-08
Last modified:2021-07-23
Release date:2021-07-28
Identifier:7-methyl-3-(1~{H}-pyrazol-4-yl)-1~{H}-indole-2-carboxylic acid
Z8V
Z8V
Name:N-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide
Formula:C9 H18 N2 O5
SMILES:OC1C(O)C(NC(C)=O)C(CO)NC1CO
InChi:InChI=1S/C9H18N2O5/c1-4(14)10-7-5(2-12)11-6(3-13)8(15)9(7)16/h5-9,11-13,15-16H,2-3H2,1H3,(H,10,14)/t5-,6+,7-,8+,9+/m0/s1
Definition date:2021-04-12
Last modified:2021-07-23
Release date:2021-07-28
Identifier:N-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide
VXJ
VXJ
Name:N-(3-chloro-4-fluorophenyl)-3-phenyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide
Formula:C19 H16 Cl F N4 O
SMILES:c1c(c(cc(c1)NC(=O)N2Cc3c(CC2)nnc3c4ccccc4)Cl)F
InChi:InChI=1S/C19H16ClFN4O/c20-15-10-13(6-7-16(15)21)22-19(26)25-9-8-17-14(11-25)18(24-23-17)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,22,26)(H,23,24)
Definition date:2020-09-18
Last modified:2021-07-23
Release date:2021-07-28
Identifier:N-(3-chloro-4-fluorophenyl)-3-phenyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide
OM8
OM8
Name:3-[(3-chlorophenyl)methoxy]-2,6-bis(fluoranyl)benzamide
Formula:C14 H10 Cl F2 N O2
SMILES:NC(=O)c1c(F)ccc(OCc2cccc(Cl)c2)c1F
InChi:InChI=1S/C14H10ClF2NO2/c15-9-3-1-2-8(6-9)7-20-11-5-4-10(16)12(13(11)17)14(18)19/h1-6H,7H2,(H2,18,19)
Definition date:2020-03-20
Last modified:2021-07-23
Release date:2021-07-28
Identifier:3-[(3-chlorophenyl)methoxy]-2,6-bis(fluoranyl)benzamide
OMW
OMW
Name:2,6-bis(fluoranyl)-3-[[3-(trifluoromethyl)phenyl]methoxy]benzamide
Formula:C15 H10 F5 N O2
SMILES:NC(=O)c1c(F)ccc(OCc2cccc(c2)C(F)(F)F)c1F
InChi:InChI=1S/C15H10F5NO2/c16-10-4-5-11(13(17)12(10)14(21)22)23-7-8-2-1-3-9(6-8)15(18,19)20/h1-6H,7H2,(H2,21,22)
Definition date:2020-03-20
Last modified:2021-07-23
Release date:2021-07-28
Identifier:2,6-bis(fluoranyl)-3-[[3-(trifluoromethyl)phenyl]methoxy]benzamide
TEQ
TEQ
Name:5-[(5S,7R)-3-fluoranyl-7-(2-methylpyridin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]quinolin-2-amine
Formula:C21 H19 F N6
SMILES:Cc1ncccc1[CH]2C[CH](Nc3n2ncc3F)c4cccc5nc(N)ccc45
InChi:InChI=1S/C21H19FN6/c1-12-13(5-3-9-24-12)19-10-18(27-21-16(22)11-25-28(19)21)14-4-2-6-17-15(14)7-8-20(23)26-17/h2-9,11,18-19,27H,10H2,1H3,(H2,23,26)/t18-,19+/m0/s1
Synonyms:5-[(5~{S},7~{R})-3-fluoranyl-7-(2-methylpyridin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]quinolin-2-amine
Definition date:2020-12-21
Last modified:2021-07-23
Release date:2021-07-28
Identifier:5-[(5~{S},7~{R})-3-fluoranyl-7-(2-methylpyridin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]quinolin-2-amine
QPN
QPN
Name:1-[1-(3-fluorophenyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
Formula:C15 H16 F N3 O
SMILES:CCC(=O)N1CCc2n(ncc2C1)c3cccc(F)c3
InChi:InChI=1S/C15H16FN3O/c1-2-15(20)18-7-6-14-11(10-18)9-17-19(14)13-5-3-4-12(16)8-13/h3-5,8-9H,2,6-7,10H2,1H3
Definition date:2020-07-17
Last modified:2021-07-23
Release date:2021-07-28
Identifier:1-[1-(3-fluorophenyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
0W4
0W4
Name:~{N}-[(2-chlorophenyl)methyl]-3-[(2-chlorophenyl)methylamino]pyrazine-2-carboxamide
Formula:C19 H16 Cl2 N4 O
SMILES:Clc1ccccc1CNC(=O)c2nccnc2NCc3ccccc3Cl
InChi:InChI=1S/C19H16Cl2N4O/c20-15-7-3-1-5-13(15)11-24-18-17(22-9-10-23-18)19(26)25-12-14-6-2-4-8-16(14)21/h1-10H,11-12H2,(H,23,24)(H,25,26)
Definition date:2021-06-09
Last modified:2021-07-23
Release date:2021-07-28
Identifier:~{N}-[(2-chlorophenyl)methyl]-3-[(2-chlorophenyl)methylamino]pyrazine-2-carboxamide
0X7
0X7
Name:3-[(2-methylphenyl)methylamino]pyrazine-2-carboxamide
Formula:C13 H14 N4 O
SMILES:Cc1ccccc1CNc2nccnc2C(N)=O
InChi:InChI=1S/C13H14N4O/c1-9-4-2-3-5-10(9)8-17-13-11(12(14)18)15-6-7-16-13/h2-7H,8H2,1H3,(H2,14,18)(H,16,17)
Definition date:2021-06-09
Last modified:2021-07-23
Release date:2021-07-28
Identifier:3-[(2-methylphenyl)methylamino]pyrazine-2-carboxamide
0YI
0YI
Name:3-[(2-chlorophenyl)methylamino]pyrazine-2-carboxamide
Formula:C12 H11 Cl N4 O
SMILES:NC(=O)c1nccnc1NCc2ccccc2Cl
InChi:InChI=1S/C12H11ClN4O/c13-9-4-2-1-3-8(9)7-17-12-10(11(14)18)15-5-6-16-12/h1-6H,7H2,(H2,14,18)(H,16,17)
Definition date:2021-06-09
Last modified:2021-07-23
Release date:2021-07-28
Identifier:3-[(2-chlorophenyl)methylamino]pyrazine-2-carboxamide
0YK
0YK
Name:7-(4-cyclohexyloxyphenyl)-9-methyl-4$l^{6}-thia-1$l^{4},5,8-triazabicyclo[4.4.0]deca-1(10),6,8-triene 4,4-dioxide
Formula:C19 H23 N3 O3 S
SMILES:CC1=CN2CC[S](=O)(=O)N=C2C(=N1)c3ccc(OC4CCCCC4)cc3
InChi:InChI=1S/C19H23N3O3S/c1-14-13-22-11-12-26(23,24)21-19(22)18(20-14)15-7-9-17(10-8-15)25-16-5-3-2-4-6-16/h7-10,13,16H,2-6,11-12H2,1H3
Definition date:2021-06-17
Last modified:2021-07-23
Release date:2021-07-28
Identifier:9-(4-cyclohexyloxyphenyl)-7-methyl-3,4-dihydropyrazino[2,1-c][1,2,4]thiadiazine 2,2-dioxide
G5X
G5X
Name:1-(2-azanylpyrimidin-4-yl)-6-[2-(1-oxidanylcyclohexyl)ethynyl]indole-3-carboxamide
Formula:C21 H21 N5 O2
SMILES:NC(=O)c1cn(c2ccnc(N)n2)c3cc(ccc13)C#CC4(O)CCCCC4
InChi:InChI=1S/C21H21N5O2/c22-19(27)16-13-26(18-7-11-24-20(23)25-18)17-12-14(4-5-15(16)17)6-10-21(28)8-2-1-3-9-21/h4-5,7,11-13,28H,1-3,8-9H2,(H2,22,27)(H2,23,24,25)
Definition date:2020-07-30
Last modified:2021-07-23
Release date:2021-07-28
Identifier:1-(2-azanylpyrimidin-4-yl)-6-[2-(1-oxidanylcyclohexyl)ethynyl]indole-3-carboxamide
GOU
GOU
Name:6-chloranyl-9-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]purin-2-amine
Formula:C12 H13 Cl N6 O
SMILES:CC(C)c1cc(Cn2cnc3c(Cl)nc(N)nc23)on1
InChi:InChI=1S/C12H13ClN6O/c1-6(2)8-3-7(20-18-8)4-19-5-15-9-10(13)16-12(14)17-11(9)19/h3,5-6H,4H2,1-2H3,(H2,14,16,17)
Definition date:2020-09-16
Last modified:2021-07-23
Release date:2021-07-28
Identifier:6-chloranyl-9-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]purin-2-amine

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PDB entries from 2024-10-16

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