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AVK
AVK
Name:~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-(1~{H}-imidazol-2-yl)ethanamine
Formula:C18 H18 Cl N3
SMILES:Clc1cc(CNCCc2[nH]ccn2)ccc1c3ccccc3
InChi:InChI=1S/C18H18ClN3/c19-17-12-14(13-20-9-8-18-21-10-11-22-18)6-7-16(17)15-4-2-1-3-5-15/h1-7,10-12,20H,8-9,13H2,(H,21,22)
Definition date:2017-08-24
Last modified:2018-02-23
Release date:2018-02-28
Identifier:~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-(1~{H}-imidazol-2-yl)ethanamine
AVZ
AVZ
Name:(3-chloranyl-4-phenyl-phenyl)methyl-[2-(1~{H}-imidazol-4-yl)ethyl]azanium
Formula:C18 H19 Cl N3
SMILES:Clc1cc(C[NH2+]CCc2c[nH]cn2)ccc1c3ccccc3
InChi:InChI=1S/C18H18ClN3/c19-18-10-14(11-20-9-8-16-12-21-13-22-16)6-7-17(18)15-4-2-1-3-5-15/h1-7,10,12-13,20H,8-9,11H2,(H,21,22)/p+1
Definition date:2017-08-24
Last modified:2018-02-23
Release date:2018-02-28
Identifier:(3-chloranyl-4-phenyl-phenyl)methyl-[2-(1~{H}-imidazol-4-yl)ethyl]azanium
AWK
AWK
Name:~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(7-methyl-1~{H}-benzimidazol-2-yl)ethanamine
Formula:C25 H26 Cl N3
SMILES:CCc1ccccc1c2ccc(CNCCc3[nH]c4c(C)cccc4n3)cc2Cl
InChi:InChI=1S/C25H26ClN3/c1-3-19-8-4-5-9-20(19)21-12-11-18(15-22(21)26)16-27-14-13-24-28-23-10-6-7-17(2)25(23)29-24/h4-12,15,27H,3,13-14,16H2,1-2H3,(H,28,29)
Definition date:2017-08-24
Last modified:2018-02-23
Release date:2018-02-28
Identifier:~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(7-methyl-1~{H}-benzimidazol-2-yl)ethanamine
AWN
AWN
Name:2-(1~{H}-benzimidazol-2-yl)-~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]ethanamine
Formula:C22 H20 Cl N3
SMILES:Clc1cc(CNCCc2[nH]c3ccccc3n2)ccc1c4ccccc4
InChi:InChI=1S/C22H20ClN3/c23-19-14-16(10-11-18(19)17-6-2-1-3-7-17)15-24-13-12-22-25-20-8-4-5-9-21(20)26-22/h1-11,14,24H,12-13,15H2,(H,25,26)
Definition date:2017-08-25
Last modified:2018-02-23
Release date:2018-02-28
Identifier:2-(1~{H}-benzimidazol-2-yl)-~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]ethanamine
B0W
B0W
Name:4-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4~{H}-1,2,4-triazol-3-yl]benzoic acid
Formula:C15 H17 N3 O7
SMILES:OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]c(nn2)c3ccc(cc3)C(O)=O
InChi:InChI=1S/C15H17N3O7/c19-5-8-9(20)10(21)11(22)12(25-8)14-16-13(17-18-14)6-1-3-7(4-2-6)15(23)24/h1-4,8-12,19-22H,5H2,(H,23,24)(H,16,17,18)/t8-,9-,10+,11-,12-/m1/s1
Definition date:2017-09-05
Last modified:2018-02-23
Release date:2018-02-28
Identifier:4-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4~{H}-1,2,4-triazol-3-yl]benzoic acid
B0Z
B0Z
Name:(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-[4-(trifluoromethyl)phenyl]-4~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol
Formula:C15 H16 F3 N3 O5
SMILES:OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]c(nn2)c3ccc(cc3)C(F)(F)F
InChi:InChI=1S/C15H16F3N3O5/c16-15(17,18)7-3-1-6(2-4-7)13-19-14(21-20-13)12-11(25)10(24)9(23)8(5-22)26-12/h1-4,8-12,22-25H,5H2,(H,19,20,21)/t8-,9-,10+,11-,12-/m1/s1
Definition date:2017-09-05
Last modified:2018-02-23
Release date:2018-02-28
Identifier:(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-[4-(trifluoromethyl)phenyl]-4~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol
B1W
B1W
Name:(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[5-(4-aminophenyl)-4~{H}-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
Formula:C14 H18 N4 O5
SMILES:Nc1ccc(cc1)c2[nH]c(nn2)[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O
InChi:InChI=1S/C14H18N4O5/c15-7-3-1-6(2-4-7)13-16-14(18-17-13)12-11(22)10(21)9(20)8(5-19)23-12/h1-4,8-12,19-22H,5,15H2,(H,16,17,18)/t8-,9-,10+,11-,12-/m1/s1
Definition date:2017-09-05
Last modified:2018-02-23
Release date:2018-02-28
Identifier:(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[5-(4-aminophenyl)-4~{H}-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
B5E
B5E
Name:2-(1~{H}-benzimidazol-2-yl)-~{N}-[[4-(2-ethylphenyl)-3-(trifluoromethyl)phenyl]methyl]ethanamine
Formula:C25 H24 F3 N3
SMILES:CCc1ccccc1c2ccc(CNCCc3[nH]c4ccccc4n3)cc2C(F)(F)F
InChi:InChI=1S/C25H24F3N3/c1-2-18-7-3-4-8-19(18)20-12-11-17(15-21(20)25(26,27)28)16-29-14-13-24-30-22-9-5-6-10-23(22)31-24/h3-12,15,29H,2,13-14,16H2,1H3,(H,30,31)
Definition date:2017-09-15
Last modified:2018-02-23
Release date:2018-02-28
Identifier:2-(1~{H}-benzimidazol-2-yl)-~{N}-[[4-(2-ethylphenyl)-3-(trifluoromethyl)phenyl]methyl]ethanamine
B5W
B5W
Name:(3-chloranyl-4-phenyl-phenyl)methyl-(3-phenylpropyl)azanium
Formula:C22 H23 Cl N
SMILES:Clc1cc(C[NH2+]CCCc2ccccc2)ccc1c3ccccc3
InChi:InChI=1S/C22H22ClN/c23-22-16-19(13-14-21(22)20-11-5-2-6-12-20)17-24-15-7-10-18-8-3-1-4-9-18/h1-6,8-9,11-14,16,24H,7,10,15,17H2/p+1
Definition date:2017-09-19
Last modified:2018-02-23
Release date:2018-02-28
Identifier:(3-chloranyl-4-phenyl-phenyl)methyl-(3-phenylpropyl)azanium
U8K
U8K
Name:3-(phenylsulfonylamino)pyridine-2-carboxylic acid
Formula:C12 H10 N2 O4 S
SMILES:OC(=O)c1ncccc1N[S](=O)(=O)c2ccccc2
InChi:InChI=1S/C12H10N2O4S/c15-12(16)11-10(7-4-8-13-11)14-19(17,18)9-5-2-1-3-6-9/h1-8,14H,(H,15,16)
Definition date:2017-01-24
Last modified:2018-02-23
Release date:2018-02-28
Identifier:3-(phenylsulfonylamino)pyridine-2-carboxylic acid
Z24
Z24
Name:(3~{R},5~{R})-1-[2,4-bis(fluoranyl)phenyl]-5-oxidanyl-pyrrolidine-3-carboxylic acid
Formula:C11 H11 F2 N O3
SMILES:O[CH]1C[CH](CN1c2ccc(F)cc2F)C(O)=O
InChi:InChI=1S/C11H11F2NO3/c12-7-1-2-9(8(13)4-7)14-5-6(11(16)17)3-10(14)15/h1-2,4,6,10,15H,3,5H2,(H,16,17)/t6-,10-/m1/s1
Definition date:2017-04-08
Last modified:2018-02-16
Release date:2018-02-21
Identifier:(3~{R},5~{R})-1-[2,4-bis(fluoranyl)phenyl]-5-oxidanyl-pyrrolidine-3-carboxylic acid
ZQU
ZQU
Name:Zosuquidar
Formula:C32 H31 F2 N3 O2
SMILES:O[CH](COc1cccc2ncccc12)CN3CCN(CC3)C4c5ccccc5[CH]6[CH](c7ccccc47)C6(F)F
InChi:InChI=1S/C32H31F2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2/t21-,29-,30+,31-/m1/s1
Definition date:2018-02-05
Last modified:2018-02-16
Release date:2018-02-21
EA7
EA7
Name:(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,8-dimethyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
Formula:C17 H15 F2 N5 O2
SMILES:C1(C)N(C)c2nc(ncc2N(CC#C)C1=O)Nc3cc(F)c(c(c3)F)O
InChi:InChI=1S/C17H15F2N5O2/c1-4-5-24-13-8-20-17(22-15(13)23(3)9(2)16(24)26)21-10-6-11(18)14(25)12(19)7-10/h1,6-9,25H,5H2,2-3H3,(H,20,21,22)/t9-/m1/s1
Definition date:2017-12-17
Last modified:2018-02-16
Release date:2018-01-10
Identifier:(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,8-dimethyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
6YV
6YV
Name:(~{E})-3-[2-(dihydroxyboranyl)phenyl]prop-2-enoic acid
Formula:C9 H9 B O4
SMILES:OB(O)c1ccccc1C=CC(O)=O
InChi:InChI=1S/C9H9BO4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-6,13-14H,(H,11,12)/b6-5+
Definition date:2016-07-27
Last modified:2018-02-16
Release date:2018-02-21
Identifier:(~{E})-3-[2-(dihydroxyboranyl)phenyl]prop-2-enoic acid
EJ7
EJ7
Name:N-{3-[(1R,5S,6R)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide
Formula:C18 H18 F N5 O3
SMILES:c1(cc(c(cc1)F)C3(C)C2CC2OC(=N3)N)NC(=O)c4cnc(cn4)OC
InChi:InChI=1S/C18H18FN5O3/c1-18(11-6-14(11)27-17(20)24-18)10-5-9(3-4-12(10)19)23-16(25)13-7-22-15(26-2)8-21-13/h3-5,7-8,11,14H,6H2,1-2H3,(H2,20,24)(H,23,25)/t11-,14+,18+/m0/s1
Definition date:2018-01-12
Last modified:2018-02-16
Release date:2018-02-21
Identifier:N-{3-[(1R,5S,6R)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide
OZY
OZY
Name:(1R,2R,3S,4R,6S)-4,6-diamino-2-[(3-O-{2-amino-2,6-dideoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-alpha-D-glucopyranosyl}-beta-D-ribofuranosyl)oxy]-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside
Formula:C31 H56 N7 O18 P
SMILES:O=P(O)(O)OCc1cnc(c(c1CNCC2C(O)C(C(C(O2)OC3C(CO)OC(C3O)OC5C(OC4C(C(C(C(O4)CN)O)O)N)C(N)CC(C5O)N)N)O)O)C
InChi:InChI=1S/C31H56N7O18P/c1-9-19(40)11(10(4-38-9)8-50-57(47,48)49)5-37-6-15-22(43)24(45)18(36)30(52-15)55-27-16(7-39)53-31(25(27)46)56-28-20(41)12(33)2-13(34)26(28)54-29-17(35)23(44)21(42)14(3-32)51-29/h4,12-18,20-31,37,39-46H,2-3,5-8,32-36H2,1H3,(H2,47,48,49)/t12-,13+,14-,15-,16-,17-,18-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+/m1/s1
Definition date:2018-02-06
Last modified:2018-02-16
Release date:2018-02-21
Identifier:(1R,2R,3S,4R,6S)-4,6-diamino-2-[(3-O-{2-amino-2,6-dideoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-alpha-D-glucopyranosyl}-beta-D-ribofuranosyl)oxy]-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside
DOW
DOW
Name:(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2-amino-2,6-dideoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-alpha-D-glucopyranoside
Formula:C20 H36 N5 O11 P
SMILES:OP(O)(=O)OCc1c(c(O)c(C)nc1)CNCC2C(O)C(C(C(O2)OC3C(C(C(CC3N)N)O)O)N)O
InChi:InChI=1S/C20H36N5O11P/c1-7-14(26)9(8(3-25-7)6-34-37(31,32)33)4-24-5-12-16(28)17(29)13(23)20(35-12)36-19-11(22)2-10(21)15(27)18(19)30/h3,10-13,15-20,24,26-30H,2,4-6,21-23H2,1H3,(H2,31,32,33)/t10-,11+,12-,13-,15+,16-,17-,18-,19-,20-/m1/s1
Definition date:2018-02-06
Last modified:2018-02-16
Release date:2018-02-21
Identifier:(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2-amino-2,6-dideoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-alpha-D-glucopyranoside
EU4
EU4
Name:1-(propan-2-yl)-3-({3-[3-(trifluoromethyl)phenyl]isoquinolin-8-yl}ethynyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:C26 H19 F3 N6
SMILES:c34c(C#Cc2c1c(ncnc1N)n(C(C)C)n2)cccc3cc(nc4)c5cc(ccc5)C(F)(F)F
InChi:InChI=1S/C26H19F3N6/c1-15(2)35-25-23(24(30)32-14-33-25)21(34-35)10-9-16-5-3-6-17-12-22(31-13-20(16)17)18-7-4-8-19(11-18)26(27,28)29/h3-8,11-15H,1-2H3,(H2,30,32,33)
Definition date:2018-01-31
Last modified:2018-02-16
Release date:2018-02-21
Identifier:1-(propan-2-yl)-3-({3-[3-(trifluoromethyl)phenyl]isoquinolin-8-yl}ethynyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
8YC
8YC
Name:(2S,5R)-1-[2-[[1-(hydroxymethyl)cyclopentyl]amino]ethanoyl]pyrrolidine-2,5-dicarbonitrile
Formula:C14 H20 N4 O2
SMILES:OCC1(CCCC1)NCC(=O)N2[CH](CC[CH]2C#N)C#N
InChi:InChI=1S/C14H20N4O2/c15-7-11-3-4-12(8-16)18(11)13(20)9-17-14(10-19)5-1-2-6-14/h11-12,17,19H,1-6,9-10H2/t11-,12+
Definition date:2017-11-08
Last modified:2018-02-16
Release date:2018-02-21
Identifier:(2~{S},5~{R})-1-[2-[[1-(hydroxymethyl)cyclopentyl]amino]ethanoyl]pyrrolidine-2,5-dicarbonitrile
92E
92E
Name:~{N}-[3-acetamido-5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]phenyl]furan-2-carboxamide
Formula:C24 H23 N3 O6
SMILES:CCOc1ccc(cc1NC(=O)c2cc(NC(C)=O)cc(NC(=O)c3occc3)c2)C(C)=O
InChi:InChI=1S/C24H23N3O6/c1-4-32-21-8-7-16(14(2)28)12-20(21)27-23(30)17-10-18(25-15(3)29)13-19(11-17)26-24(31)22-6-5-9-33-22/h5-13H,4H2,1-3H3,(H,25,29)(H,26,31)(H,27,30)
Definition date:2017-04-05
Last modified:2018-02-16
Release date:2018-02-21
Identifier:~{N}-[3-acetamido-5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]phenyl]furan-2-carboxamide
95C
95C
Name:4-nitro-2-[(phenylacetyl)amino]benzamide
Formula:C15 H13 N3 O4
SMILES:c1(C(=O)N)ccc(cc1NC(Cc2ccccc2)=O)[N+]([O-])=O
InChi:InChI=1S/C15H13N3O4/c16-15(20)12-7-6-11(18(21)22)9-13(12)17-14(19)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H2,16,20)(H,17,19)
Definition date:2017-12-21
Last modified:2018-02-16
Release date:2018-02-21
Identifier:4-nitro-2-[(phenylacetyl)amino]benzamide
95N
95N
Name:1-(3-azanyl-1~{H}-1,2,4-triazol-5-yl)-~{N}-[2-(4-bromophenyl)ethyl]-~{N}-methyl-piperidin-4-amine
Formula:C16 H23 Br N6
SMILES:CN(CCc1ccc(Br)cc1)C2CCN(CC2)c3[nH]nc(N)n3
InChi:InChI=1S/C16H23BrN6/c1-22(9-6-12-2-4-13(17)5-3-12)14-7-10-23(11-8-14)16-19-15(18)20-21-16/h2-5,14H,6-11H2,1H3,(H3,18,19,20,21)
Definition date:2017-04-24
Last modified:2018-02-16
Release date:2018-02-21
Identifier:1-(3-azanyl-1~{H}-1,2,4-triazol-5-yl)-~{N}-[2-(4-bromophenyl)ethyl]-~{N}-methyl-piperidin-4-amine
9S4
9S4
Name:(2~{S},3~{R},4~{R},5~{R})-3-acetamido-2-[(2~{S})-2,3-bis(oxidanyl)propyl]-5-fluoranyl-4-oxidanyl-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid
Formula:C11 H17 F N O7
SMILES:O=C(O)C=1C(F)C(C(C([O+]=1)CC(CO)O)NC(=O)C)O
InChi:InChI=1S/C11H16FNO7/c1-4(15)13-8-6(2-5(16)3-14)20-10(11(18)19)7(12)9(8)17/h5-9,14,16-17H,2-3H2,1H3,(H-,13,15,18,19)/p+1/t5-,6-,7+,8-,9-/m0/s1
Definition date:2017-06-07
Last modified:2018-02-16
Release date:2018-02-21
Identifier:(2S,3R,4R,5R)-3-(acetylamino)-6-carboxy-2-[(2S)-2,3-dihydroxypropyl]-5-fluoro-4-hydroxy-2,3,4,5-tetrahydropyranium (non-preferred name)
9TM
9TM
Name:(2~{R},3~{R},4~{R},5~{R})-3-acetamido-2-[(1~{R},2~{R})-1,2-bis(oxidanyl)propyl]-5-fluoranyl-4-oxidanyl-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid
Formula:C11 H17 F N O7
SMILES:O=C(O)C=1C(F)C(C(C([O+]=1)C(O)C(C)O)NC(=O)C)O
InChi:InChI=1S/C11H16FNO7/c1-3(14)7(16)10-6(13-4(2)15)8(17)5(12)9(20-10)11(18)19/h3,5-8,10,14,16-17H,1-2H3,(H-,13,15,18,19)/p+1/t3-,5-,6-,7-,8+,10-/m1/s1
Definition date:2017-06-07
Last modified:2018-02-16
Release date:2018-02-21
Identifier:(2R,3R,4R,5R)-3-(acetylamino)-6-carboxy-2-[(1R,2R)-1,2-dihydroxypropyl]-5-fluoro-4-hydroxy-2,3,4,5-tetrahydropyranium (non-preferred name)
9U4
9U4
Name:3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide
Formula:C27 H33 F2 N7 O2
SMILES:C1COCCC1n6c2CCN(C(NC)=O)Cc2c(N4CCCc3cc(c(cc34)C(F)F)c5cnn(c5)C)n6
InChi:InChI=1S/C27H33F2N7O2/c1-30-27(37)34-9-5-23-22(16-34)26(32-36(23)19-6-10-38-11-7-19)35-8-3-4-17-12-20(18-14-31-33(2)15-18)21(25(28)29)13-24(17)35/h12-15,19,25H,3-11,16H2,1-2H3,(H,30,37)
Definition date:2017-06-09
Last modified:2018-02-16
Release date:2018-02-21
Identifier:3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide

222624

PDB entries from 2024-07-17

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