Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
YR2
YR2
Name:(3R)-1'-[3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3H-spiro[[1]benzofuran-2,4'-piperidin]-3-amine
Formula:C25 H26 N8 O
SMILES:NC1c2ccccc2OC21CCN(CC2)c1cnc2c(n[NH]c2n1)N1CCCc2ncccc21
InChi:InChI=1S/C25H26N8O/c26-22-16-5-1-2-8-19(16)34-25(22)9-13-32(14-10-25)20-15-28-21-23(29-20)30-31-24(21)33-12-4-6-17-18(33)7-3-11-27-17/h1-3,5,7-8,11,15,22H,4,6,9-10,12-14,26H2,(H,29,30,31)/t22-/m1/s1
Definition date:2023-06-20
Last modified:2023-10-06
Release date:2023-10-11
Identifier:(3R)-1'-[3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3H-spiro[[1]benzofuran-2,4'-piperidin]-3-amine
ZCF
ZCF
Name:N-methyl-1-{3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine
Formula:C21 H27 N5 O
SMILES:Cn1cc(cn1)CN(C)Cc1nc(no1)C1(CCCC1)c1ccc(C)cc1
InChi:InChI=1S/C21H27N5O/c1-16-6-8-18(9-7-16)21(10-4-5-11-21)20-23-19(27-24-20)15-25(2)13-17-12-22-26(3)14-17/h6-9,12,14H,4-5,10-11,13,15H2,1-3H3
Definition date:2023-03-08
Last modified:2023-10-06
Release date:2023-10-11
Identifier:N-methyl-1-{3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine
V4I
V4I
Name:3-[2-oxidanylidene-2-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid
Formula:C19 H19 N7 O3 S
SMILES:OC(=O)c1cccc(CC(=O)Nc2sc(N[CH]3CCN(C3)c4cccnn4)nn2)c1
InChi:InChI=1S/C19H19N7O3S/c27-16(10-12-3-1-4-13(9-12)17(28)29)22-19-25-24-18(30-19)21-14-6-8-26(11-14)15-5-2-7-20-23-15/h1-5,7,9,14H,6,8,10-11H2,(H,21,24)(H,28,29)(H,22,25,27)/t14-/m1/s1
Definition date:2023-07-05
Last modified:2023-10-06
Release date:2023-10-11
Identifier:3-[2-oxidanylidene-2-[[5-[[(3~{R})-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid
XVA
XVA
Name:4-(difluoromethyl)-6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)pyridin-2-amine
Formula:C18 H21 F4 N3
SMILES:FC(F)c1cc(CCc2cc(CCN(C)C)cc(F)c2F)nc(N)c1
InChi:InChI=1S/C18H21F4N3/c1-25(2)6-5-11-7-12(17(20)15(19)8-11)3-4-14-9-13(18(21)22)10-16(23)24-14/h7-10,18H,3-6H2,1-2H3,(H2,23,24)
Definition date:2022-12-13
Last modified:2023-10-06
Release date:2023-10-11
Identifier:4-(difluoromethyl)-6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)pyridin-2-amine
ZW7
ZW7
Name:N-{(1S)-2-[(1R,5S,6S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide
Formula:C29 H24 F6 N2 O3
SMILES:O=C(C(NC(=O)c1ccccc1c1ccc(cc1)C(F)(F)F)c1cccc(c1)C(F)(F)F)N1CC2C(CO)C2C1
InChi:InChI=1S/C29H24F6N2O3/c30-28(31,32)18-10-8-16(9-11-18)20-6-1-2-7-21(20)26(39)36-25(17-4-3-5-19(12-17)29(33,34)35)27(40)37-13-22-23(14-37)24(22)15-38/h1-12,22-25,38H,13-15H2,(H,36,39)/t22-,23+,24+,25-/m0/s1
Definition date:2023-04-10
Last modified:2023-10-06
Release date:2023-10-11
Identifier:N-{(1S)-2-[(1R,5S,6S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide
XVF
XVF
Name:6-(2-{5-[2-(diethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine
Formula:C20 H27 F2 N3
SMILES:Cc1cc(CCc2cc(CCN(CC)CC)cc(F)c2F)nc(N)c1
InChi:InChI=1S/C20H27F2N3/c1-4-25(5-2)9-8-15-12-16(20(22)18(21)13-15)6-7-17-10-14(3)11-19(23)24-17/h10-13H,4-9H2,1-3H3,(H2,23,24)
Definition date:2022-12-13
Last modified:2023-10-06
Release date:2023-10-11
Identifier:6-(2-{5-[2-(diethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine
ZWA
ZWA
Name:N-[(1S)-2-(dimethylamino)-2-oxo-1-{3-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]phenyl}ethyl]-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide
Formula:C29 H27 F6 N3 O2
SMILES:FC(F)(F)c1ccc(cc1)c1ccccc1C(=O)NC(c1cccc(c1)N1CC(C1)CC(F)(F)F)C(=O)N(C)C
InChi:InChI=1S/C29H27F6N3O2/c1-37(2)27(40)25(20-6-5-7-22(14-20)38-16-18(17-38)15-28(30,31)32)36-26(39)24-9-4-3-8-23(24)19-10-12-21(13-11-19)29(33,34)35/h3-14,18,25H,15-17H2,1-2H3,(H,36,39)/t25-/m0/s1
Definition date:2023-04-10
Last modified:2023-10-06
Release date:2023-10-11
Identifier:N-[(1S)-2-(dimethylamino)-2-oxo-1-{3-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]phenyl}ethyl]-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide
XVK
XVK
Name:6-(2-{2,3-difluoro-5-[2-(4-methylpiperazin-1-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine
Formula:C21 H28 F2 N4
SMILES:Cc1cc(nc(N)c1)CCc1cc(CCN2CCN(C)CC2)cc(F)c1F
InChi:InChI=1S/C21H28F2N4/c1-15-11-18(25-20(24)12-15)4-3-17-13-16(14-19(22)21(17)23)5-6-27-9-7-26(2)8-10-27/h11-14H,3-10H2,1-2H3,(H2,24,25)
Definition date:2022-12-13
Last modified:2023-10-06
Release date:2023-10-11
Identifier:6-(2-{2,3-difluoro-5-[2-(4-methylpiperazin-1-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine
XVO
XVO
Name:6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)pyridin-2-amine
Formula:C17 H21 F2 N3
SMILES:Nc1cccc(CCc2cc(CCN(C)C)cc(F)c2F)n1
InChi:InChI=1S/C17H21F2N3/c1-22(2)9-8-12-10-13(17(19)15(18)11-12)6-7-14-4-3-5-16(20)21-14/h3-5,10-11H,6-9H2,1-2H3,(H2,20,21)
Definition date:2022-12-13
Last modified:2023-10-06
Release date:2023-10-11
Identifier:6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)pyridin-2-amine
YT2
YT2
Name:(1S)-1-{6-[(1S)-1-amino-1,3-dihydrospiro[indene-2,4'-piperidin]-1'-yl]-3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-5-yl}ethan-1-ol
Formula:C28 H32 N8 O
SMILES:NC1c2ccccc2CC21CCN(CC2)c1nc2[NH]nc(c2nc1C(C)O)N1CCCc2ncccc21
InChi:InChI=1S/C28H32N8O/c1-17(37)22-26(35-14-10-28(11-15-35)16-18-6-2-3-7-19(18)24(28)29)32-25-23(31-22)27(34-33-25)36-13-5-8-20-21(36)9-4-12-30-20/h2-4,6-7,9,12,17,24,37H,5,8,10-11,13-16,29H2,1H3,(H,32,33,34)/t17-,24+/m0/s1
Definition date:2023-06-20
Last modified:2023-10-06
Release date:2023-10-11
Identifier:(1S)-1-{6-[(1S)-1-amino-1,3-dihydrospiro[indene-2,4'-piperidin]-1'-yl]-3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-5-yl}ethan-1-ol
XVU
XVU
Name:6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine
Formula:C18 H23 F2 N3
SMILES:Cc1cc(CCc2cc(CCN(C)C)cc(F)c2F)nc(N)c1
InChi:InChI=1S/C18H23F2N3/c1-12-8-15(22-17(21)9-12)5-4-14-10-13(6-7-23(2)3)11-16(19)18(14)20/h8-11H,4-7H2,1-3H3,(H2,21,22)
Definition date:2022-12-13
Last modified:2023-10-06
Release date:2023-10-11
Identifier:6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine
V59
V59
Name:2-(3-phenoxyphenyl)-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide
Formula:C24 H23 N7 O2 S
SMILES:O=C(Cc1cccc(Oc2ccccc2)c1)Nc3sc(N[CH]4CCN(C4)c5cccnn5)nn3
InChi:InChI=1S/C24H23N7O2S/c32-22(15-17-6-4-9-20(14-17)33-19-7-2-1-3-8-19)27-24-30-29-23(34-24)26-18-11-13-31(16-18)21-10-5-12-25-28-21/h1-10,12,14,18H,11,13,15-16H2,(H,26,29)(H,27,30,32)/t18-/m1/s1
Definition date:2023-07-05
Last modified:2023-10-06
Release date:2023-10-11
Identifier:2-(3-phenoxyphenyl)-~{N}-[5-[[(3~{R})-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide
XVZ
XVZ
Name:6-{2-[5-(2-aminoethyl)-2,3-difluorophenyl]ethyl}-4-methylpyridin-2-amine
Formula:C16 H19 F2 N3
SMILES:Cc1cc(CCc2cc(CCN)cc(F)c2F)nc(N)c1
InChi:InChI=1S/C16H19F2N3/c1-10-6-13(21-15(20)7-10)3-2-12-8-11(4-5-19)9-14(17)16(12)18/h6-9H,2-5,19H2,1H3,(H2,20,21)
Definition date:2022-12-13
Last modified:2023-10-06
Release date:2023-10-11
Identifier:6-{2-[5-(2-aminoethyl)-2,3-difluorophenyl]ethyl}-4-methylpyridin-2-amine
XW5
XW5
Name:6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methoxypyridin-2-amine
Formula:C18 H23 F2 N3 O
SMILES:COc1cc(CCc2cc(CCN(C)C)cc(F)c2F)nc(N)c1
InChi:InChI=1S/C18H23F2N3O/c1-23(2)7-6-12-8-13(18(20)16(19)9-12)4-5-14-10-15(24-3)11-17(21)22-14/h8-11H,4-7H2,1-3H3,(H2,21,22)
Definition date:2022-12-13
Last modified:2023-10-06
Release date:2023-10-11
Identifier:6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methoxypyridin-2-amine
ZH5
ZH5
Name:1-{3-[(2-chlorophenyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl}-4-methylpiperidin-4-amine
Formula:C17 H19 Cl N6 S
SMILES:CC1(N)CCN(CC1)c1nc2[NH]nc(Sc3ccccc3Cl)c2nc1
InChi:InChI=1S/C17H19ClN6S/c1-17(19)6-8-24(9-7-17)13-10-20-14-15(21-13)22-23-16(14)25-12-5-3-2-4-11(12)18/h2-5,10H,6-9,19H2,1H3,(H,21,22,23)
Definition date:2023-06-23
Last modified:2023-10-06
Release date:2023-10-11
Identifier:1-{3-[(2-chlorophenyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl}-4-methylpiperidin-4-amine
X1D
X1D
Name:N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide
Formula:C28 H21 F6 N O4 S
SMILES:O=S(=O)(N(Cc1ccc(Oc2ccccc2)cc1)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)c1ccccc1
InChi:InChI=1S/C28H21F6NO4S/c29-27(30,31)26(36,28(32,33)34)21-13-15-22(16-14-21)35(40(37,38)25-9-5-2-6-10-25)19-20-11-17-24(18-12-20)39-23-7-3-1-4-8-23/h1-18,36H,19H2
Definition date:2023-05-31
Last modified:2023-10-06
Release date:2023-10-11
Identifier:N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide
V80
V80
Name:4-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-6-methylpyrimidin-2-amine
Formula:C17 H22 F2 N4
SMILES:Cc1cc(CCc2cc(CCN(C)C)cc(F)c2F)nc(N)n1
InChi:InChI=1S/C17H22F2N4/c1-11-8-14(22-17(20)21-11)5-4-13-9-12(6-7-23(2)3)10-15(18)16(13)19/h8-10H,4-7H2,1-3H3,(H2,20,21,22)
Definition date:2022-12-13
Last modified:2023-10-06
Release date:2023-10-11
Identifier:4-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-6-methylpyrimidin-2-amine
ZJX
ZJX
Name:1-[(3P)-3-(3-chloro-2-fluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
Formula:C17 H18 Cl F N6
SMILES:CC1(N)CCN(CC1)c1nc2[NH]nc(c2nc1)c1cccc(Cl)c1F
InChi:InChI=1S/C17H18ClFN6/c1-17(20)5-7-25(8-6-17)12-9-21-15-14(23-24-16(15)22-12)10-3-2-4-11(18)13(10)19/h2-4,9H,5-8,20H2,1H3,(H,22,23,24)
Definition date:2023-06-27
Last modified:2023-10-06
Release date:2023-10-11
Identifier:1-[(3P)-3-(3-chloro-2-fluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
YXT
YXT
Name:ralimetinib
Formula:C24 H29 F N6
SMILES:Fc1ccc(cc1)c1nc([NH]c1c1ccc2nc(N)n(CC(C)(C)C)c2n1)C(C)(C)C
InChi:InChI=1S/C24H29FN6/c1-23(2,3)13-31-20-17(28-22(31)26)12-11-16(27-20)19-18(14-7-9-15(25)10-8-14)29-21(30-19)24(4,5)6/h7-12H,13H2,1-6H3,(H2,26,28)(H,29,30)
Synonyms:(5P)-5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-3H-imidazo[4,5-b]pyridin-2-amine
Definition date:2023-03-03
Last modified:2023-10-06
Release date:2023-10-11
Identifier:(5P)-5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-3H-imidazo[4,5-b]pyridin-2-amine
WOH
WOH
Name:benzyl {(2S)-1-[2-(3-amino-3-oxopropyl)-2-(chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl}carbamate (non-preferred name)
Formula:C19 H27 Cl N4 O5
SMILES:ClCC(=O)N(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChi:InChI=1S/C19H27ClN4O5/c1-13(2)10-15(22-19(28)29-12-14-6-4-3-5-7-14)18(27)23-24(17(26)11-20)9-8-16(21)25/h3-7,13,15H,8-12H2,1-2H3,(H2,21,25)(H,22,28)(H,23,27)/t15-/m0/s1
Definition date:2022-10-05
Last modified:2023-10-06
Release date:2023-10-11
Identifier:benzyl {(2S)-1-[2-(3-amino-3-oxopropyl)-2-(chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl}carbamate (non-preferred name)
VCU
VCU
Name:~{N}-methylcyclohexanamine
Formula:C7 H15 N
SMILES:CNC1CCCCC1
InChi:InChI=1S/C7H15N/c1-8-7-5-3-2-4-6-7/h7-8H,2-6H2,1H3
Definition date:2023-09-11
Last modified:2023-10-06
Release date:2023-10-11
Identifier:~{N}-methylcyclohexanamine
NFI
NFI
Name:3-methyl-5-[(4-oxidanylidene-4-phenyl-butanoyl)amino]-1-benzofuran-2-carboxylic acid
Formula:C20 H17 N O5
SMILES:Cc1c(oc2ccc(NC(=O)CCC(=O)c3ccccc3)cc12)C(O)=O
InChi:InChI=1S/C20H17NO5/c1-12-15-11-14(7-9-17(15)26-19(12)20(24)25)21-18(23)10-8-16(22)13-5-3-2-4-6-13/h2-7,9,11H,8,10H2,1H3,(H,21,23)(H,24,25)
Definition date:2023-01-14
Last modified:2023-10-06
Release date:2023-10-11
Identifier:3-methyl-5-[(4-oxidanylidene-4-phenyl-butanoyl)amino]-1-benzofuran-2-carboxylic acid
OY6
OY6
Name:~{N}-(2-methoxyphenyl)-4-[[2-(4-oxidanylidene-3~{H}-quinazolin-2-yl)ethyl-(thiophen-2-ylmethyl)carbamoyl]amino]benzamide
Formula:C30 H27 N5 O4 S
SMILES:COc1ccccc1NC(=O)c2ccc(NC(=O)N(CCC3=Nc4ccccc4C(=O)N3)Cc5sccc5)cc2
InChi:InChI=1S/C30H27N5O4S/c1-39-26-11-5-4-10-25(26)33-28(36)20-12-14-21(15-13-20)31-30(38)35(19-22-7-6-18-40-22)17-16-27-32-24-9-3-2-8-23(24)29(37)34-27/h2-15,18H,16-17,19H2,1H3,(H,31,38)(H,33,36)(H,32,34,37)
Definition date:2022-09-28
Last modified:2023-10-06
Release date:2023-10-11
Identifier:~{N}-(2-methoxyphenyl)-4-[[2-(4-oxidanylidene-3~{H}-quinazolin-2-yl)ethyl-(thiophen-2-ylmethyl)carbamoyl]amino]benzamide
SJ6
SJ6
Name:N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]pyridine-3-carboxamide
Formula:C21 H17 N3 O2
SMILES:Cc1ccc2nc(oc2c1)c3ccc(CNC(=O)c4cccnc4)cc3
InChi:InChI=1S/C21H17N3O2/c1-14-4-9-18-19(11-14)26-21(24-18)16-7-5-15(6-8-16)12-23-20(25)17-3-2-10-22-13-17/h2-11,13H,12H2,1H3,(H,23,25)
Definition date:2023-04-12
Last modified:2023-10-06
Release date:2023-10-11
Identifier:~{N}-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]pyridine-3-carboxamide
ZOB
ZOB
Name:6-{[(3,5-difluoropyridin-4-yl)methyl]amino}-N-(4-ethoxy-6-methylpyrimidin-2-yl)-2-methoxy-N-(2-methoxyethyl)pyridine-3-sulfonamide
Formula:C22 H26 F2 N6 O5 S
SMILES:O=S(=O)(N(CCOC)c1nc(C)cc(OCC)n1)c1ccc(NCc2c(F)cncc2F)nc1OC
InChi:InChI=1S/C22H26F2N6O5S/c1-5-35-20-10-14(2)27-22(29-20)30(8-9-33-3)36(31,32)18-6-7-19(28-21(18)34-4)26-11-15-16(23)12-25-13-17(15)24/h6-7,10,12-13H,5,8-9,11H2,1-4H3,(H,26,28)
Definition date:2023-06-29
Last modified:2023-09-29
Release date:2023-10-04
Identifier:6-{[(3,5-difluoropyridin-4-yl)methyl]amino}-N-(4-ethoxy-6-methylpyrimidin-2-yl)-2-methoxy-N-(2-methoxyethyl)pyridine-3-sulfonamide

224931

건을2024-09-11부터공개중

PDB statisticsPDBj update infoContact PDBjnumon