Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
FWF
FWF
Name:N,N'-[biphenyl-4,4'-diyldi(2R)propane-2,1-diyl]dipropane-2-sulfonamide
Formula:C24 H36 N2 O4 S2
SMILES:O=S(=O)(NCC(c2ccc(c1ccc(cc1)C(CNS(=O)(=O)C(C)C)C)cc2)C)C(C)C
InChi:InChI=1S/C24H36N2O4S2/c1-17(2)31(27,28)25-15-19(5)21-7-11-23(12-8-21)24-13-9-22(10-14-24)20(6)16-26-32(29,30)18(3)4/h7-14,17-20,25-26H,15-16H2,1-6H3/t19-,20-/m0/s1
Definition date:2014-07-16
Last modified:2014-09-05
Release date:2014-08-13
Identifier:N,N'-[biphenyl-4,4'-diyldi(2R)propane-2,1-diyl]dipropane-2-sulfonamide
FYM
FYM
Name:2-methoxy-6-[[[6-[(4-methoxyphenyl)methylcarbamoyl]-1,3-benzodioxol-5-yl]methyl-methyl-amino]methyl]benzoic acid
Formula:C27 H28 N2 O7
SMILES:O=C(O)c1c(OC)cccc1CN(C)Cc2c(cc3OCOc3c2)C(=O)NCc4ccc(OC)cc4
InChi:InChI=1S/C27H28N2O7/c1-29(14-18-5-4-6-22(34-3)25(18)27(31)32)15-19-11-23-24(36-16-35-23)12-21(19)26(30)28-13-17-7-9-20(33-2)10-8-17/h4-12H,13-16H2,1-3H3,(H,28,30)(H,31,32)
Definition date:2013-12-22
Last modified:2014-09-05
Release date:2014-01-08
Identifier:2-methoxy-6-{[({6-[(4-methoxybenzyl)carbamoyl]-1,3-benzodioxol-5-yl}methyl)(methyl)amino]methyl}benzoic acid
FYZ
FYZ
Name:(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-(4-phenylphenyl)prop-2-ynoxy]oxane-3,4,5-triol
Formula:C21 H22 O6
SMILES:C(#Cc2ccc(c1ccccc1)cc2)COC3OC(C(O)C(O)C3O)CO
InChi:InChI=1S/C21H22O6/c22-13-17-18(23)19(24)20(25)21(27-17)26-12-4-5-14-8-10-16(11-9-14)15-6-2-1-3-7-15/h1-3,6-11,17-25H,12-13H2/t17-,18-,19+,20+,21+/m1/s1
Definition date:2012-06-18
Last modified:2014-09-05
Identifier:3-(biphenyl-4-yl)prop-2-yn-1-yl alpha-D-mannopyranoside
EUR
EUR
Name:4-chloranyl-N-[[4-chloranyl-3-(3-chloranyl-5-cyano-phenoxy)-2-fluoranyl-phenyl]methyl]-2-(hydroxymethyl)-1H-imidazole-5-carboxamide
Formula:C19 H12 Cl3 F N4 O3
SMILES:Clc3nc(nc3C(=O)NCc2ccc(Cl)c(Oc1cc(C#N)cc(Cl)c1)c2F)CO
InChi:InChI=1S/C19H12Cl3FN4O3/c20-11-3-9(6-24)4-12(5-11)30-17-13(21)2-1-10(15(17)23)7-25-19(29)16-18(22)27-14(8-28)26-16/h1-5,28H,7-8H2,(H,25,29)(H,26,27)
Definition date:2012-10-14
Last modified:2014-09-05
Release date:2013-01-04
Identifier:4-chloro-N-[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorobenzyl]-2-(hydroxymethyl)-1H-imidazole-5-carboxamide
F33
F33
Name:2-[4-(2-OXO-1,3-OXAZOLIDIN-3-YL)PHENYL]-3,4-DIHYDROQUINAZOLIN-4-ONE
Formula:C17 H13 N3 O3
SMILES:O=C3c4ccccc4N=C(c2ccc(N1C(=O)OCC1)cc2)N3
InChi:InChI=1S/C17H13N3O3/c21-16-13-3-1-2-4-14(13)18-15(19-16)11-5-7-12(8-6-11)20-9-10-23-17(20)22/h1-8H,9-10H2,(H,18,19,21)
Definition date:2013-06-24
Last modified:2014-09-05
Release date:2013-10-30
Identifier:2-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]quinazolin-4(3H)-one
F35
F35
Name:3-[[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenyl]methyl]imidazolidine-2,4-dione
Formula:C18 H14 N4 O3
SMILES:O=C1c4ccccc4N=C(N1)c2ccc(cc2)CN3C(=O)CNC3=O
InChi:InChI=1S/C18H14N4O3/c23-15-9-19-18(25)22(15)10-11-5-7-12(8-6-11)16-20-14-4-2-1-3-13(14)17(24)21-16/h1-8H,9-10H2,(H,19,25)(H,20,21,24)
Definition date:2013-06-24
Last modified:2014-09-05
Release date:2013-10-30
Identifier:3-[4-(4-oxo-3,4-dihydroquinazolin-2-yl)benzyl]imidazolidine-2,4-dione
F36
F36
Name:2-(4-acetylphenyl)-3,4-dihydroquinazolin-4-one
Formula:C16 H12 N2 O2
SMILES:O=C(c3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3)C
InChi:InChI=1S/C16H12N2O2/c1-10(19)11-6-8-12(9-7-11)15-17-14-5-3-2-4-13(14)16(20)18-15/h2-9H,1H3,(H,17,18,20)
Definition date:2013-06-20
Last modified:2014-09-05
Release date:2013-10-30
Identifier:2-(4-acetylphenyl)quinazolin-4(3H)-one
F37
F37
Name:(5S)-5-methyl-5-[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenyl]imidazolidine-2,4-dione
Formula:C18 H14 N4 O3
SMILES:O=C1c4ccccc4N=C(N1)c2ccc(cc2)C3(C(=O)NC(=O)N3)C
InChi:InChI=1S/C18H14N4O3/c1-18(16(24)21-17(25)22-18)11-8-6-10(7-9-11)14-19-13-5-3-2-4-12(13)15(23)20-14/h2-9H,1H3,(H,19,20,23)(H2,21,22,24,25)/t18-/m0/s1
Definition date:2013-06-24
Last modified:2014-09-05
Release date:2013-10-30
Identifier:(5S)-5-methyl-5-[4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl]imidazolidine-2,4-dione
F38
F38
Name:[4-(4-oxo-3,4-dihydroquinazolin-2- yl)phenyl]methanesulfonamide
Formula:C15 H13 N3 O3 S
SMILES:O=S(=O)(N)Cc3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3
InChi:InChI=1S/C15H13N3O3S/c16-22(20,21)9-10-5-7-11(8-6-10)14-17-13-4-2-1-3-12(13)15(19)18-14/h1-8H,9H2,(H2,16,20,21)(H,17,18,19)
Definition date:2013-06-24
Last modified:2014-09-05
Release date:2013-10-30
Identifier:1-[4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl]methanesulfonamide
F40
F40
Name:2-phenyl-3H-quinazolin-4-one
Formula:C14 H10 N2 O
SMILES:O=C2c3ccccc3N=C(c1ccccc1)N2
InChi:InChI=1S/C14H10N2O/c17-14-11-8-4-5-9-12(11)15-13(16-14)10-6-2-1-3-7-10/h1-9H,(H,15,16,17)
Definition date:2013-06-20
Last modified:2014-09-05
Release date:2013-10-30
Identifier:2-phenylquinazolin-4(3H)-one
F47
F47
Name:4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]phenol
Formula:C17 H12 F N5 O
SMILES:Fc4ccc(c1nn2c(nnc2nc1)Cc3ccc(O)cc3)cc4
InChi:InChI=1S/C17H12FN5O/c18-13-5-3-12(4-6-13)15-10-19-17-21-20-16(23(17)22-15)9-11-1-7-14(24)8-2-11/h1-8,10,24H,9H2
Definition date:2012-03-30
Last modified:2014-09-05
Release date:2012-09-21
Identifier:4-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl}phenol
I2E
I2E
Name:3-(1,3-benzodioxol-5-yl)propanoic acid
Formula:C10 H10 O4
SMILES:O=C(O)CCc1ccc2OCOc2c1
InChi:InChI=1S/C10H10O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1,3,5H,2,4,6H2,(H,11,12)
Definition date:2012-02-07
Last modified:2014-09-05
Release date:2012-12-14
Identifier:3-(1,3-benzodioxol-5-yl)propanoic acid
I4D
I4D
Name:D-MYO-INOSITOL-4-PHOSPHATE
Formula:C6 H13 O9 P
SMILES:O=P(O)(OC1C(O)C(O)C(O)C(O)C1O)O
InChi:InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3-,4+,5-,6-/m0/s1
Definition date:2011-11-04
Last modified:2014-09-05
Identifier:(1S,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl dihydrogen phosphate
IE4
IE4
Name:N-(2-aminoethyl)-5-{1H-pyrrolo[2,3-b]pyridin-3-yl}thiophene-2-sulfonamide
Formula:C13 H14 N4 O2 S2
SMILES:O=S(=O)(c3sc(C1=CN=C2C1=CC=CN2)cc3)NCCN
InChi:InChI=1S/C13H14N4O2S2/c14-5-7-17-21(18,19)12-4-3-11(20-12)10-8-16-13-9(10)2-1-6-15-13/h1-4,6,8,17H,5,7,14H2,(H,15,16)
Definition date:2013-04-10
Last modified:2014-09-05
Release date:2013-07-03
Identifier:N-(2-aminoethyl)-5-(7H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-sulfonamide
IEO
IEO
Name:3-cyano-4-(piperidin-4-yloxy)-1H-indole-7-carboxamide
Formula:C15 H16 N4 O2
SMILES:O=C(N)c2ccc(OC1CCNCC1)c3c2ncc3C#N
InChi:InChI=1S/C15H16N4O2/c16-7-9-8-19-14-11(15(17)20)1-2-12(13(9)14)21-10-3-5-18-6-4-10/h1-2,8,10,18-19H,3-6H2,(H2,17,20)
Definition date:2013-04-10
Last modified:2014-09-05
Release date:2013-07-03
Identifier:3-cyano-4-(piperidin-4-yloxy)-1H-indole-7-carboxamide
4HB
4HB
Name:4,4'-DIHYDROXYBIPHENYL
Formula:C12 H10 O2
SMILES:Oc2ccc(c1ccc(O)cc1)cc2
InChi:InChI=1S/C12H10O2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H
Definition date:2011-07-23
Last modified:2014-09-05
Identifier:biphenyl-4,4'-diol
4I4
4I4
Name:(5R,6R,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-5-CYCLOHEXYL-6-HYDROXY-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHANONAN-9-OIC ACID 6-OXIDE
Formula:C20 H27 N6 O3
SMILES:O=C(N1C(C(O)=[N@H])CCC1)C3N(C(=O)CCCc2ccccc2)CC(/N=[N+]=[N@H])C3
InChi:InChI=1S/C20H26N6O3/c21-19(28)16-9-5-11-25(16)20(29)17-12-15(23-24-22)13-26(17)18(27)10-4-8-14-6-2-1-3-7-14/h1-3,6-7,15-17,22H,4-5,8-13H2,(H-,21,28)/p+1/t15-,16-,17-/m0/s1
Definition date:2012-10-01
Last modified:2014-09-05
Release date:2013-03-13
Identifier:1-[(3S,5S)-5-({(2S)-2-[(Z)-hydroxy(imino)methyl]pyrrolidin-1-yl}carbonyl)-1-(4-phenylbutanoyl)pyrrolidin-3-yl]triaza-1,2-dien-2-ium
4K0
4K0
Name:4-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzenecarbonitrile
Formula:C19 H12 N8
SMILES:N#Cc5ccc(c1nn2c(nnc2nc1)Cc4c3cccnc3nc4)cc5
InChi:InChI=1S/C19H12N8/c20-9-12-3-5-13(6-4-12)16-11-23-19-25-24-17(27(19)26-16)8-14-10-22-18-15(14)2-1-7-21-18/h1-7,10-11H,8H2,(H,21,22)
Definition date:2012-03-27
Last modified:2014-09-05
Release date:2012-09-21
Identifier:4-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzonitrile
IGM
IGM
Name:2,4-bis(chloranyl)-N-[3-cyano-6-[(4-hydroxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-morpholin-4-ylsulfonyl-benzamide
Formula:C26 H24 Cl2 N4 O5 S2
SMILES:O=S(=O)(N1CCOCC1)c2cc(c(Cl)cc2Cl)C(=O)Nc3sc4c(c3C#N)CCN(C4)Cc5ccc(O)cc5
InChi:InChI=1S/C26H24Cl2N4O5S2/c27-21-12-22(28)24(39(35,36)32-7-9-37-10-8-32)11-19(21)25(34)30-26-20(13-29)18-5-6-31(15-23(18)38-26)14-16-1-3-17(33)4-2-16/h1-4,11-12,33H,5-10,14-15H2,(H,30,34)
Definition date:2013-02-05
Last modified:2014-09-05
Release date:2013-07-03
Identifier:2,4-dichloro-N-[3-cyano-6-(4-hydroxybenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-5-(morpholin-4-ylsulfonyl)benzamide
IK1
IK1
Name:5-PHENYL-2-UREIDOTHIOPHENE-3-CARBOXAMIDE
Formula:C12 H11 N3 O2 S
SMILES:O=C(Nc1sc(cc1C(=O)N)c2ccccc2)N
InChi:InChI=1S/C12H11N3O2S/c13-10(16)8-6-9(7-4-2-1-3-5-7)18-11(8)15-12(14)17/h1-6H,(H2,13,16)(H3,14,15,17)
Definition date:2013-02-22
Last modified:2014-09-05
Release date:2013-04-10
Identifier:2-(carbamoylamino)-5-phenylthiophene-3-carboxamide
IK4
IK4
Name:N-({7-[(4-cyanobenzyl)oxy]naphthalen-2-yl}sulfonyl)-D-glutamic acid
Formula:C23 H20 N2 O7 S
SMILES:O=C(O)C(NS(=O)(=O)c3ccc2c(cc(OCc1ccc(C#N)cc1)cc2)c3)CCC(=O)O
InChi:InChI=1S/C23H20N2O7S/c24-13-15-1-3-16(4-2-15)14-32-19-7-5-17-6-8-20(12-18(17)11-19)33(30,31)25-21(23(28)29)9-10-22(26)27/h1-8,11-12,21,25H,9-10,14H2,(H,26,27)(H,28,29)/t21-/m1/s1
Definition date:2011-12-19
Last modified:2014-09-05
Identifier:N-({7-[(4-cyanobenzyl)oxy]naphthalen-2-yl}sulfonyl)-D-glutamic acid
IQ1
IQ1
Name:3-(2-TERT-BUTYL-5-(PYRIDIN-4-YL)-1H-IMIDAZOL-4-YL)QUINOLINE
Formula:C21 H20 N4
SMILES:n4c(c1cnc2c(c1)cccc2)c(c3ccncc3)nc4C(C)(C)C
InChi:InChI=1S/C21H20N4/c1-21(2,3)20-24-18(14-8-10-22-11-9-14)19(25-20)16-12-15-6-4-5-7-17(15)23-13-16/h4-13H,1-3H3,(H,24,25)
Definition date:2011-08-15
Last modified:2014-09-05
Identifier:3-[2-tert-butyl-5-(pyridin-4-yl)-1H-imidazol-4-yl]quinoline
D51
D51
Name:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,7aS)-1-amino-1,10,11-trimethyl-4,6-dioxo-3-phenyl-2,3,5,6,7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate
Formula:C37 H48 N10 O15 P2
SMILES:O=C4NC(=O)NC5N(c1cc(c(cc1N3C(N)(C)CC(c2ccccc2)C345)C)C)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC8OC(n7cnc6c(ncnc67)N)C(O)C8O
InChi:InChI=1S/C37H48N10O15P2/c1-17-9-21-22(10-18(17)2)47-36(3,39)11-20(19-7-5-4-6-8-19)37(47)33(43-35(54)44-34(37)53)45(21)12-23(48)27(50)24(49)13-59-63(55,56)62-64(57,58)60-14-25-28(51)29(52)32(61-25)46-16-42-26-30(38)40-15-41-31(26)46/h4-10,15-16,20,23-25,27-29,32-33,48-52H,11-14,39H2,1-3H3,(H,55,56)(H,57,58)(H2,38,40,41)(H2,43,44,53,54)/t20-,23-,24+,25+,27-,28+,29+,32+,33-,36+,37-/m0/s1
Definition date:2014-08-05
Last modified:2014-09-05
Release date:2014-09-10
Identifier:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,7aS)-1-amino-1,10,11-trimethyl-4,6-dioxo-3-phenyl-2,3,5,6,7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
D52
D52
Name:[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4S)-5-[5-[(1S)-1-azanyl-1,3-diphenyl-propyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-4aH-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
Formula:C42 H50 N10 O15 P2
SMILES:O=C4NC(=O)N=C5N(c1cc(c(cc1N(C(c2ccccc2)(N)CCc3ccccc3)C45)C)C)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC8OC(n7cnc6c(ncnc67)N)C(O)C8O
InChi:InChI=1S/C42H50N10O15P2/c1-22-15-26-27(16-23(22)2)52(42(44,25-11-7-4-8-12-25)14-13-24-9-5-3-6-10-24)32-38(48-41(59)49-39(32)58)50(26)17-28(53)33(55)29(54)18-64-68(60,61)67-69(62,63)65-19-30-34(56)35(57)40(66-30)51-21-47-31-36(43)45-20-46-37(31)51/h3-12,15-16,20-21,28-30,32-35,40,53-57H,13-14,17-19,44H2,1-2H3,(H,60,61)(H,62,63)(H2,43,45,46)(H,49,58,59)/t28-,29+,30+,32-,33-,34+,35+,40+,42-/m0/s1
Definition date:2014-08-05
Last modified:2014-09-05
Release date:2014-09-10
Identifier:(2R,3S,4S)-5-[(4aS)-5-[(1S)-1-amino-1,3-diphenylpropyl]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
D69
D69
Name:[[(2R,3S,4S)-5-[(4aS,10aS)-4a-[(1S)-3-azanylidene-1,4-diphenyl-butyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-5,10a-dihydro-1H-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentoxy]-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Formula:C43 H52 N10 O15 P2
SMILES:O=C2NC(=O)NC5N(c1cc(c(cc1NC25C(c3ccccc3)CC(=[N@H])Cc4ccccc4)C)C)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC8OC(n7cnc6c(ncnc67)N)C(O)C8O
InChi:InChI=1S/C43H52N10O15P2/c1-22-13-28-29(14-23(22)2)52(40-43(51-28,41(59)50-42(60)49-40)27(25-11-7-4-8-12-25)16-26(44)15-24-9-5-3-6-10-24)17-30(54)34(56)31(55)18-65-69(61,62)68-70(63,64)66-19-32-35(57)36(58)39(67-32)53-21-48-33-37(45)46-20-47-38(33)53/h3-14,20-21,27,30-32,34-36,39-40,44,51,54-58H,15-19H2,1-2H3,(H,61,62)(H,63,64)(H2,45,46,47)(H2,49,50,59,60)/b44-26+/t27-,30-,31+,32+,34-,35+,36+,39+,40-,43-/m0/s1
Definition date:2014-08-05
Last modified:2014-09-05
Release date:2014-09-10
Identifier:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(4aS,10aS)-4a-[(1S,3Z)-3-imino-1,4-diphenylbutyl]-7,8-dimethyl-2,4-dioxo-1,3,4,4a,5,10a-hexahydrobenzo[g]pteridin-10(2H)-yl]pentyl dihydrogen diphosphate (non-preferred name)

223532

数据于2024-08-07公开中

PDB statisticsPDBj update infoContact PDBjnumon