Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@X(formerly Twitter)PDBj@BlueSkyPDBj@YouTubewwPDB FoundationwwPDBDonate
RCSB PDBPDBeBMRBAdv. SearchSearch help
RMT
RMT
Name:(3R,4E)-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]cyclopent-1-ene-1,3-dicarboxylic acid
Formula:C15 H17 N2 O9 P
SMILES:n1c(c(O)c(c(c1)COP(O)(O)=O)CN=C2C(C=C(C(O)=O)C2)C(O)=O)C
InChi:InChI=1S/C15H17N2O9P/c1-7-13(18)11(9(4-16-7)6-26-27(23,24)25)5-17-12-3-8(14(19)20)2-10(12)15(21)22/h2,4,10,18H,3,5-6H2,1H3,(H,19,20)(H,21,22)(H2,23,24,25)/b17-12+/t10-/m1/s1
Definition date:2017-10-02
Last modified:2018-02-09
Release date:2018-02-14
Identifier:(3R,4E)-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]cyclopent-1-ene-1,3-dicarboxylic acid
KFK
KFK
Name:1-[5-[3,4-bis(fluoranyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine
Formula:C25 H29 F2 N5 O
SMILES:Fc1c(F)c(c(cc1)c3ccc2c(c(nn2C)CN(C)C)c3)OCCc4c(C)nn(C)c4C
InChi:InChI=1S/C25H29F2N5O/c1-15-18(16(2)31(5)28-15)11-12-33-25-19(8-9-21(26)24(25)27)17-7-10-23-20(13-17)22(14-30(3)4)29-32(23)6/h7-10,13H,11-12,14H2,1-6H3
Definition date:2017-01-12
Last modified:2018-02-09
Release date:2018-02-14
Identifier:1-(5-{3,4-difluoro-2-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethoxy]phenyl}-1-methyl-1H-indazol-3-yl)-N,N-dimethylmethanamine
KGU
KGU
Name:~{N}-[1,4-diethyl-2,3-bis(oxidanylidene)-7-piperidin-1-yl-quinoxalin-6-yl]-2-(4-methylpiperazin-1-yl)ethanamide
Formula:C24 H36 N6 O3
SMILES:CCN1C(=O)C(=O)N(CC)c2cc(N3CCCCC3)c(NC(=O)CN4CCN(C)CC4)cc12
InChi:InChI=1S/C24H36N6O3/c1-4-29-20-15-18(25-22(31)17-27-13-11-26(3)12-14-27)19(28-9-7-6-8-10-28)16-21(20)30(5-2)24(33)23(29)32/h15-16H,4-14,17H2,1-3H3,(H,25,31)
Definition date:2017-01-20
Last modified:2018-02-09
Release date:2018-02-14
Identifier:~{N}-[1,4-diethyl-2,3-bis(oxidanylidene)-7-piperidin-1-yl-quinoxalin-6-yl]-2-(4-methylpiperazin-1-yl)ethanamide
9HN
9HN
Name:~{tert}-butyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate
Formula:C27 H29 Cl N4 O3
SMILES:COc1ccc2n3c(C)nnc3[CH](N=C(c4ccc(Cl)cc4)c2c1)[CH](CC=C)C(=O)OC(C)(C)C
InChi:InChI=1S/C27H29ClN4O3/c1-7-8-20(26(33)35-27(3,4)5)24-25-31-30-16(2)32(25)22-14-13-19(34-6)15-21(22)23(29-24)17-9-11-18(28)12-10-17/h7,9-15,20,24H,1,8H2,2-6H3/t20-,24+/m1/s1
Definition date:2017-05-24
Last modified:2018-02-09
Release date:2018-02-14
Identifier:~{tert}-butyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate
9HQ
9HQ
Name:(2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-propanamide
Formula:C23 H24 Cl N5 O2
SMILES:CCNC(=O)[CH](C)[CH]1N=C(c2ccc(Cl)cc2)c3ccc(OC)cc3n4c(C)nnc14
InChi:InChI=1S/C23H24ClN5O2/c1-5-25-23(30)13(2)20-22-28-27-14(3)29(22)19-12-17(31-4)10-11-18(19)21(26-20)15-6-8-16(24)9-7-15/h6-13,20H,5H2,1-4H3,(H,25,30)/t13-,20+/m1/s1
Definition date:2017-05-24
Last modified:2018-02-09
Release date:2018-02-14
Identifier:(2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-propanamide
9HT
9HT
Name:(2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-butanamide
Formula:C24 H26 Cl N5 O2
SMILES:CCNC(=O)[CH](CC)[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
InChi:InChI=1S/C24H26ClN5O2/c1-5-18(24(31)26-6-2)22-23-29-28-14(3)30(23)20-12-11-17(32-4)13-19(20)21(27-22)15-7-9-16(25)10-8-15/h7-13,18,22H,5-6H2,1-4H3,(H,26,31)/t18-,22+/m1/s1
Definition date:2017-05-24
Last modified:2018-02-09
Release date:2018-02-14
Identifier:(2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-butanamide
9HW
9HW
Name:(2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-propanamide
Formula:C23 H24 Cl N5 O2
SMILES:CCNC(=O)[CH](C)[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
InChi:InChI=1S/C23H24ClN5O2/c1-5-25-23(30)13(2)20-22-28-27-14(3)29(22)19-11-10-17(31-4)12-18(19)21(26-20)15-6-8-16(24)9-7-15/h6-13,20H,5H2,1-4H3,(H,25,30)/t13-,20+/m1/s1
Definition date:2017-05-24
Last modified:2018-02-09
Release date:2018-02-14
Identifier:(2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-propanamide
9HZ
9HZ
Name:methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate
Formula:C24 H23 Cl N4 O3
SMILES:COC(=O)[CH](CC=C)[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
InChi:InChI=1S/C24H23ClN4O3/c1-5-6-18(24(30)32-4)22-23-28-27-14(2)29(23)20-12-11-17(31-3)13-19(20)21(26-22)15-7-9-16(25)10-8-15/h5,7-13,18,22H,1,6H2,2-4H3/t18-,22+/m1/s1
Definition date:2017-05-24
Last modified:2018-02-09
Release date:2018-02-14
Identifier:methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate
9J2
9J2
Name:methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
Formula:C22 H21 Cl N4 O3
SMILES:COC(=O)[CH](C)[CH]1N=C(c2ccc(Cl)cc2)c3ccc(OC)cc3n4c(C)nnc14
InChi:InChI=1S/C22H21ClN4O3/c1-12(22(28)30-4)19-21-26-25-13(2)27(21)18-11-16(29-3)9-10-17(18)20(24-19)14-5-7-15(23)8-6-14/h5-12,19H,1-4H3/t12-,19+/m1/s1
Definition date:2017-05-24
Last modified:2018-02-09
Release date:2018-02-14
Identifier:methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
9J5
9J5
Name:methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate
Formula:C23 H23 Cl N4 O3
SMILES:CC[CH]([CH]1N=C(c2ccc(Cl)cc2)c3ccc(OC)cc3n4c(C)nnc14)C(=O)OC
InChi:InChI=1S/C23H23ClN4O3/c1-5-17(23(29)31-4)21-22-27-26-13(2)28(22)19-12-16(30-3)10-11-18(19)20(25-21)14-6-8-15(24)9-7-14/h6-12,17,21H,5H2,1-4H3/t17-,21+/m1/s1
Definition date:2017-05-24
Last modified:2018-02-09
Release date:2018-02-14
Identifier:methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate
9J8
9J8
Name:(2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-pent-4-enamide
Formula:C25 H26 Cl N5 O2
SMILES:CCNC(=O)[CH](CC=C)[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
InChi:InChI=1S/C25H26ClN5O2/c1-5-7-19(25(32)27-6-2)23-24-30-29-15(3)31(24)21-13-12-18(33-4)14-20(21)22(28-23)16-8-10-17(26)11-9-16/h5,8-14,19,23H,1,6-7H2,2-4H3,(H,27,32)/t19-,23+/m1/s1
Definition date:2017-05-24
Last modified:2018-02-09
Release date:2018-02-14
Identifier:(2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-pent-4-enamide
9JB
9JB
Name:3-[(2~{R})-2-oxidanylpropoxy]-2-[[(2~{R})-2-oxidanylpropoxy]methyl]-2-[[(2~{S})-2-oxidanylpropoxy]methyl]propan-1-ol
Formula:C14 H30 O7
SMILES:C[CH](O)COC[C](CO)(COC[CH](C)O)COC[CH](C)O
InChi:InChI=1S/C14H30O7/c1-11(16)4-19-8-14(7-15,9-20-5-12(2)17)10-21-6-13(3)18/h11-13,15-18H,4-10H2,1-3H3/t11-,12-,13+/m1/s1
Definition date:2017-05-24
Last modified:2018-02-09
Release date:2018-02-14
Identifier:3-[(2~{R})-2-oxidanylpropoxy]-2-[[(2~{R})-2-oxidanylpropoxy]methyl]-2-[[(2~{S})-2-oxidanylpropoxy]methyl]propan-1-ol
9NT
9NT
Name:~{N}-(1,3-benzodioxol-5-yl)-2-piperidin-1-ium-1-yl-ethanamide
Formula:C14 H19 N2 O3
SMILES:O=C(C[NH+]1CCCCC1)Nc2ccc3OCOc3c2
InChi:InChI=1S/C14H18N2O3/c17-14(9-16-6-2-1-3-7-16)15-11-4-5-12-13(8-11)19-10-18-12/h4-5,8H,1-3,6-7,9-10H2,(H,15,17)/p+1
Definition date:2017-06-13
Last modified:2018-02-09
Release date:2018-02-14
Identifier:~{N}-(1,3-benzodioxol-5-yl)-2-piperidin-1-ium-1-yl-ethanamide
9QQ
9QQ
Name: 6-hydroxybenzimidazolyl-norcobamide
Formula:C59 H83 Co N13 O15 P
SMILES:CC1=C2[CH](CCC(N)=O)[C](C)(CC(N)=O)[C]3(C)[CH]4[CH](CC(N)=O)[C](C)(CCC(=O)NCCO[P](O)(=O)O[CH]5[CH](O)[CH](O[CH]5CO)n6cnc7ccc(O)cc67)C8=[N+]4[Co]9([N]23)[N+]%10=C1[C](C)(CC(N)=O)[CH](CCC(N)=O)C%10=CC%11=[N+]9C(=C8C)[CH](CCC(N)=O)C%11(C)C
InChi:InChI=1S/C59H84N13O15P.Co/c1-28-47-32(11-15-41(61)76)55(3,4)39(69-47)23-36-31(10-14-40(60)75)57(6,24-44(64)79)52(68-36)29(2)48-33(12-16-42(62)77)58(7,25-45(65)80)59(8,71-48)53-34(22-43(63)78)56(5,51(28)70-53)18-17-46(81)66-19-20-85-88(83,84)87-50-38(26-73)86-54(49(50)82)72-27-67-35-13-9-30(74)21-37(35)72
Definition date:2017-06-29
Last modified:2018-02-09
Release date:2018-02-14
9VQ
9VQ
Name:[4-(pyrazol-1-ylmethyl)phenyl]methanol
Formula:C11 H12 N2 O
SMILES:OCc1ccc(Cn2cccn2)cc1
InChi:InChI=1S/C11H12N2O/c14-9-11-4-2-10(3-5-11)8-13-7-1-6-12-13/h1-7,14H,8-9H2
Definition date:2017-07-19
Last modified:2018-02-09
Release date:2018-02-14
Identifier:[4-(pyrazol-1-ylmethyl)phenyl]methanol
9VT
9VT
Name:5-[(3,5-dimethylpyrazol-1-yl)methyl]-~{N}-ethyl-1,3,4-thiadiazol-2-amine
Formula:C10 H15 N5 S
SMILES:CCNc1sc(Cn2nc(C)cc2C)nn1
InChi:InChI=1S/C10H15N5S/c1-4-11-10-13-12-9(16-10)6-15-8(3)5-7(2)14-15/h5H,4,6H2,1-3H3,(H,11,13)
Definition date:2017-07-19
Last modified:2018-02-09
Release date:2018-02-14
Identifier:5-[(3,5-dimethylpyrazol-1-yl)methyl]-~{N}-ethyl-1,3,4-thiadiazol-2-amine
9VW
9VW
Name:1-cyclohexyl-3-(pyridin-3-ylmethyl)urea
Formula:C13 H19 N3 O
SMILES:O=C(NCc1cccnc1)NC2CCCCC2
InChi:InChI=1S/C13H19N3O/c17-13(16-12-6-2-1-3-7-12)15-10-11-5-4-8-14-9-11/h4-5,8-9,12H,1-3,6-7,10H2,(H2,15,16,17)
Definition date:2017-07-19
Last modified:2018-02-09
Release date:2018-02-14
Identifier:1-cyclohexyl-3-(pyridin-3-ylmethyl)urea
9VZ
9VZ
Name:ethyl (6~{R})-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate
Formula:C11 H15 N O2 S
SMILES:CCOC(=O)[CH]1CCc2nc(C)sc2C1
InChi:InChI=1S/C11H15NO2S/c1-3-14-11(13)8-4-5-9-10(6-8)15-7(2)12-9/h8H,3-6H2,1-2H3/t8-/m1/s1
Definition date:2017-07-19
Last modified:2018-02-09
Release date:2018-02-14
Identifier:ethyl (6~{R})-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate
9W2
9W2
Name:~{N}-(1-pyrimidin-2-ylpiperidin-4-yl)ethanamide
Formula:C11 H16 N4 O
SMILES:CC(=O)NC1CCN(CC1)c2ncccn2
InChi:InChI=1S/C11H16N4O/c1-9(16)14-10-3-7-15(8-4-10)11-12-5-2-6-13-11/h2,5-6,10H,3-4,7-8H2,1H3,(H,14,16)
Definition date:2017-07-19
Last modified:2018-02-09
Release date:2018-02-14
Identifier:~{N}-(1-pyrimidin-2-ylpiperidin-4-yl)ethanamide
9W8
9W8
Name:2,6-dimethyl-3-(1-pyrimidin-2-ylpiperidin-4-yl)-1~{H}-pyridin-4-one
Formula:C16 H20 N4 O
SMILES:CC1=CC(=O)C(=C(C)N1)C2CCN(CC2)c3ncccn3
InChi:InChI=1S/C16H20N4O/c1-11-10-14(21)15(12(2)19-11)13-4-8-20(9-5-13)16-17-6-3-7-18-16/h3,6-7,10,13H,4-5,8-9H2,1-2H3,(H,19,21)
Definition date:2017-07-19
Last modified:2018-02-09
Release date:2018-02-14
Identifier:2,6-dimethyl-3-(1-pyrimidin-2-ylpiperidin-4-yl)-1~{H}-pyridin-4-one
9WB
9WB
Name:2,6-dimethyl-3-phenyl-1~{H}-pyridin-4-one
Formula:C13 H13 N O
SMILES:CC1=CC(=O)C(=C(C)N1)c2ccccc2
InChi:InChI=1S/C13H13NO/c1-9-8-12(15)13(10(2)14-9)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,14,15)
Definition date:2017-07-19
Last modified:2018-02-09
Release date:2018-02-14
Identifier:2,6-dimethyl-3-phenyl-1~{H}-pyridin-4-one
9WE
9WE
Name:1-(pyridin-3-ylmethyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
Formula:C16 H20 N6 O
SMILES:O=C(NCc1cccnc1)NC2CCN(CC2)c3ncccn3
InChi:InChI=1S/C16H20N6O/c23-16(20-12-13-3-1-6-17-11-13)21-14-4-9-22(10-5-14)15-18-7-2-8-19-15/h1-3,6-8,11,14H,4-5,9-10,12H2,(H2,20,21,23)
Definition date:2017-07-19
Last modified:2018-02-09
Release date:2018-02-14
Identifier:1-(pyridin-3-ylmethyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
9WH
9WH
Name:5-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[1-[(2-chloranyl-6-fluoranyl-phenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine
Formula:C17 H16 Cl F N8 S
SMILES:Cc1cc(N)n(Cc2sc(Nc3ccn(Cc4c(F)cccc4Cl)n3)nn2)n1
InChi:InChI=1S/C17H16ClFN8S/c1-10-7-14(20)27(24-10)9-16-22-23-17(28-16)21-15-5-6-26(25-15)8-11-12(18)3-2-4-13(11)19/h2-7H,8-9,20H2,1H3,(H,21,23,25)
Definition date:2017-07-19
Last modified:2018-02-09
Release date:2018-02-14
Identifier:5-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[1-[(2-chloranyl-6-fluoranyl-phenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine
9WK
9WK
Name:4-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[(2-chloranyl-4-fluoranyl-phenyl)methyl]benzamide
Formula:C19 H18 Cl F N4 O
SMILES:Cc1cc(N)n(Cc2ccc(cc2)C(=O)NCc3ccc(F)cc3Cl)n1
InChi:InChI=1S/C19H18ClFN4O/c1-12-8-18(22)25(24-12)11-13-2-4-14(5-3-13)19(26)23-10-15-6-7-16(21)9-17(15)20/h2-9H,10-11,22H2,1H3,(H,23,26)
Definition date:2017-07-19
Last modified:2018-02-09
Release date:2018-02-14
Identifier:4-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[(2-chloranyl-4-fluoranyl-phenyl)methyl]benzamide
UWX
UWX
Name:~{N}-[1,4-dimethyl-7-morpholin-4-yl-2,3-bis(oxidanylidene)quinoxalin-6-yl]-4-(2-methylpropyl)benzenesulfonamide
Formula:C24 H30 N4 O5 S
SMILES:CC(C)Cc1ccc(cc1)[S](=O)(=O)Nc2cc3N(C)C(=O)C(=O)N(C)c3cc2N4CCOCC4
InChi:InChI=1S/C24H30N4O5S/c1-16(2)13-17-5-7-18(8-6-17)34(31,32)25-19-14-21-22(27(4)24(30)23(29)26(21)3)15-20(19)28-9-11-33-12-10-28/h5-8,14-16,25H,9-13H2,1-4H3
Definition date:2017-01-18
Last modified:2018-02-09
Release date:2018-02-14
Identifier:~{N}-[1,4-dimethyl-7-morpholin-4-yl-2,3-bis(oxidanylidene)quinoxalin-6-yl]-4-(2-methylpropyl)benzenesulfonamide

238582

數據於2025-07-09公開中

PDB statisticsPDBj update infoContact PDBjnumon