Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
1DM
1DM
Name:N-(2-MORPHOLIN-4-YL-1-MORPHOLIN-4-YLMETHYL-ETHYL)-3-NITRO-5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YLOXY)-BENZAMIDE
Formula:C24 H36 N4 O11
SMILES:[O-][N+](=O)c4cc(OC1OC(C(O)C(O)C1O)CO)cc(C(=O)NC(CN2CCOCC2)CN3CCOCC3)c4
InChi:InChI=1S/C24H36N4O11/c29-14-19-20(30)21(31)22(32)24(39-19)38-18-10-15(9-17(11-18)28(34)35)23(33)25-16(12-26-1-5-36-6-2-26)13-27-3-7-37-8-4-27/h9-11,16,19-22,24,29-32H,1-8,12-14H2,(H,25,33)/t19-,20+,21+,22-,24+/m1/s1
Definition date:2003-07-17
Last modified:2011-06-04
Identifier:3-(alpha-D-galactopyranosyloxy)-N-[2-morpholin-4-yl-1-(morpholin-4-ylmethyl)ethyl]-5-nitrobenzamide
1DR
1DR
Name:1,10-dihydropyrrolo[2,3-a]carbazole-3-carbaldehyde
Formula:C15 H10 N2 O
SMILES:O=Cc4c3c(c2nc1c(cccc1)c2cc3)nc4
InChi:InChI=1S/C15H10N2O/c18-8-9-7-16-14-10(9)5-6-12-11-3-1-2-4-13(11)17-15(12)14/h1-8,16-17H
Definition date:2009-09-11
Last modified:2011-06-04
Identifier:1,10-dihydropyrrolo[2,3-a]carbazole-3-carbaldehyde
1EU
1EU
Name:1-(4-acetyl-6-pyridin-3-yl-1H-benzimidazol-2-yl)-3-ethylurea
Formula:C17 H17 N5 O2
SMILES:O=C(c2cc(cc1c2nc(n1)NC(=O)NCC)c3cccnc3)C
InChi:InChI=1S/C17H17N5O2/c1-3-19-17(24)22-16-20-14-8-12(11-5-4-6-18-9-11)7-13(10(2)23)15(14)21-16/h4-9H,3H2,1-2H3,(H3,19,20,21,22,24)
Definition date:2009-01-21
Last modified:2011-06-04
Identifier:1-(4-acetyl-6-pyridin-3-yl-1H-benzimidazol-2-yl)-3-ethylurea
1F1
1F1
Name:1H-indole-6-carboxylic acid
Formula:C9 H7 N O2
SMILES:O=C(O)c1ccc2c(c1)ncc2
InChi:InChI=1S/C9H7NO2/c11-9(12)7-2-1-6-3-4-10-8(6)5-7/h1-5,10H,(H,11,12)
Definition date:2009-10-30
Last modified:2011-06-04
Identifier:1H-indole-6-carboxylic acid
1FN
1FN
Name:1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
Formula:C25 H16 F2 N4 O3
SMILES:Fc1ccc(cc1)N2C=CC=C(C2=O)C(=O)Nc5ccc(Oc3ccnc4c3ccn4)c(F)c5
InChi:InChI=1S/C25H16F2N4O3/c26-15-3-6-17(7-4-15)31-13-1-2-19(25(31)33)24(32)30-16-5-8-22(20(27)14-16)34-21-10-12-29-23-18(21)9-11-28-23/h1-14H,(H,28,29)(H,30,32)
Definition date:2008-03-03
Last modified:2011-06-04
Identifier:1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
1GC
1GC
Name:2'-deoxy-5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]guanosine
Formula:C11 H18 N5 O12 P3
SMILES:O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
InChi:InChI=1S/C11H18N5O12P3/c12-11-14-9-8(10(18)15-11)13-3-16(9)7-1-5(17)6(27-7)2-26-29(19,20)4-30(21,22)28-31(23,24)25/h3,5-7,17H,1-2,4H2,(H,19,20)(H,21,22)(H2,23,24,25)(H3,12,14,15,18)/t5-,6+,7+/m0/s1
Definition date:2010-11-22
Last modified:2011-06-04
Identifier:2'-deoxy-5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]guanosine
1GK
1GK
Name:N-(furan-2-ylmethyl)-4-[(2-methylphenyl)carbonyl]-1H-pyrrole-2-carboxamide
Formula:C18 H16 N2 O3
SMILES:O=C(NCc1occc1)c3cc(C(=O)c2ccccc2C)cn3
InChi:InChI=1S/C18H16N2O3/c1-12-5-2-3-7-15(12)17(21)13-9-16(19-10-13)18(22)20-11-14-6-4-8-23-14/h2-10,19H,11H2,1H3,(H,20,22)
Definition date:2010-04-28
Last modified:2011-06-04
Identifier:N-(furan-2-ylmethyl)-4-(2-methylbenzoyl)-1H-pyrrole-2-carboxamide
1GW
1GW
Name:5-(2-FORMYLTHIEN-5-YL)-URIDINE-5'-DIPHOSPHATE-ALPHA-D-GALACTOSE
Formula:C20 H26 N2 O18 P2 S
SMILES:O=Cc4sc(C=1C(=O)NC(=O)N(C=1)C3OC(COP(=O)(O)OP(=O)(OC2OC(CO)C(O)C(O)C2O)O)C(O)C3O)cc4
InChi:InChI=1S/C20H26N2O18P2S/c23-4-7-1-2-11(43-7)8-3-22(20(31)21-17(8)30)18-15(28)13(26)10(37-18)6-36-41(32,33)40-42(34,35)39-19-16(29)14(27)12(25)9(5-24)38-19/h1-4,9-10,12-16,18-19,24-29H,5-6H2,(H,32,33)(H,34,35)(H,21,30,31)/t9-,10-,12+,13-,14+,15-,16-,18-,19-/m1/s1
Definition date:2009-08-17
Last modified:2011-06-04
Identifier:{(2R,3S,4R,5R)-5-[5-(5-formylthiophen-2-yl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl]-3,4-dihydroxytetrahydrofuran-2-yl}methyl (2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)
1ZZ
1ZZ
Name:5'-O-[(S)-(dodecanoyloxy)(hydroxy)phosphoryl]adenosine
Formula:C22 H36 N5 O8 P
SMILES:O=P(OC(=O)CCCCCCCCCCC)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:InChI=1S/C22H36N5O8P/c1-2-3-4-5-6-7-8-9-10-11-16(28)35-36(31,32)33-12-15-18(29)19(30)22(34-15)27-14-26-17-20(23)24-13-25-21(17)27/h13-15,18-19,22,29-30H,2-12H2,1H3,(H,31,32)(H2,23,24,25)/t15-,18-,19-,22-/m1/s1
Definition date:2010-03-04
Last modified:2011-06-04
Identifier:5'-O-[(S)-(dodecanoyloxy)(hydroxy)phosphoryl]adenosine
203
203
Name:1,5-DIHYDROIMIDAZO[4,5-C][1,2,6]THIADIAZIN-4(3H)-ONE 2,2-DIOXIDE
Formula:C4 H4 N4 O3 S
SMILES:O=C2c1c(ncn1)NS(=O)(=O)N2
InChi:InChI=1S/C4H4N4O3S/c9-4-2-3(6-1-5-2)7-12(10,11)8-4/h1,7H,(H,5,6)(H,8,9)
Definition date:2005-10-07
Last modified:2011-06-04
Identifier:1,5-dihydroimidazo[4,5-c][1,2,6]thiadiazin-4(3H)-one 2,2-dioxide
205
205
Name:2-(2,6-DICHLOROPHENYL)-1,3-BENZOXAZOLE-6-CARBOXYLIC ACID
Formula:C14 H7 Cl2 N O3
SMILES:Clc3cccc(Cl)c3c1nc2ccc(cc2o1)C(=O)O
InChi:InChI=1S/C14H7Cl2NO3/c15-8-2-1-3-9(16)12(8)13-17-10-5-4-7(14(18)19)6-11(10)20-13/h1-6H,(H,18,19)
Definition date:2005-12-12
Last modified:2011-06-04
Identifier:2-(2,6-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid
209
209
Name:8-AMINO-1,3-DIMETHYL-3,7-DIHYDROPURINE-2,6-DIONE
Formula:C7 H9 N5 O2
SMILES:O=C2c1nc(nc1N(C(=O)N2C)C)N
InChi:InChI=1S/C7H9N5O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H3,8,9,10)
Definition date:2003-12-22
Last modified:2011-06-04
Identifier:8-amino-1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione
213
213
Name:4'-((2S)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)-1,1'-BIPHENYL-3-YLPHOSPHONIC ACID
Formula:C34 H29 F2 N3 O6 P2
SMILES:O=P(O)(O)c1cccc(c1)c2ccc(cc2)CC(c3ccccc3)(n5nnc4ccccc45)Cc6ccc(cc6)C(F)(F)P(=O)(O)O
InChi:InChI=1S/C34H29F2N3O6P2/c35-34(36,47(43,44)45)29-19-15-25(16-20-29)23-33(28-8-2-1-3-9-28,39-32-12-5-4-11-31(32)37-38-39)22-24-13-17-26(18-14-24)27-7-6-10-30(21-27)46(40,41)42/h1-21H,22-23H2,(H2,40,41,42)(H2,43,44,45)/t33-/m1/s1
Definition date:2003-08-18
Last modified:2011-06-04
Identifier:{4'-[(2R)-2-(1H-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-phenylpropyl]biphenyl-3-yl}phosphonic acid
214
214
Name:6-[4-((2R)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL]-2-METHYLQUINOLIN-8-YLPHOSPHONIC ACID
Formula:C38 H32 F2 N4 O6 P2
SMILES:O=P(O)(O)c1c7nc(ccc7cc(c1)c2ccc(cc2)CC(c3ccccc3)(n5nnc4ccccc45)Cc6ccc(cc6)C(F)(F)P(=O)(O)O)C
InChi:InChI=1S/C38H32F2N4O6P2/c1-25-11-16-29-21-30(22-35(36(29)41-25)51(45,46)47)28-17-12-26(13-18-28)23-37(31-7-3-2-4-8-31,44-34-10-6-5-9-33(34)42-43-44)24-27-14-19-32(20-15-27)38(39,40)52(48,49)50/h2-22H,23-24H2,1H3,(H2,45,46,47)(H2,48,49,50)/t37-/m1/s1
Definition date:2003-08-19
Last modified:2011-06-04
Identifier:(6-{4-[(2R)-2-(1H-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-phenylpropyl]phenyl}-2-methylquinolin-8-yl)phosphonic acid
218
218
Name:1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-(2-HYDROXYETHYL)-2-METHYLPYRIDINIUM
Formula:C14 H19 N4 O
SMILES:n1c(N)c(cnc1C)C[n+]2cccc(c2C)CCO
InChi:InChI=1S/C14H19N4O/c1-10-12(5-7-19)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8,19H,5,7,9H2,1-2H3,(H2,15,16,17)/q+1
Definition date:2006-07-24
Last modified:2011-06-04
Identifier:1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-hydroxyethyl)-2-methylpyridinium
21P
21P
Name:4-[2-(1,1,3,3-tetramethyl-2,3-dihydro-1H-1,3-benzodisilol-5-yl)-1,3-dioxolan-2-yl]benzoic acid
Formula:C21 H26 O4 Si2
SMILES:O=C(O)c1ccc(cc1)C2(OCCO2)c3ccc4c(c3)[Si](C[Si]4(C)C)(C)C
InChi:InChI=1S/C21H26O4Si2/c1-26(2)14-27(3,4)19-13-17(9-10-18(19)26)21(24-11-12-25-21)16-7-5-15(6-8-16)20(22)23/h5-10,13H,11-12,14H2,1-4H3,(H,22,23)
Definition date:2009-01-21
Last modified:2011-06-04
Identifier:4-[2-(1,1,3,3-tetramethyl-2,3-dihydro-1H-1,3-benzodisilol-5-yl)-1,3-dioxolan-2-yl]benzoic acid
21U
21U
Name:D-leucyl-N-(3-chlorobenzyl)-L-prolinamide
Formula:C18 H26 Cl N3 O2
SMILES:O=C(NCc1cccc(Cl)c1)C2N(C(=O)C(N)CC(C)C)CCC2
InChi:InChI=1S/C18H26ClN3O2/c1-12(2)9-15(20)18(24)22-8-4-7-16(22)17(23)21-11-13-5-3-6-14(19)10-13/h3,5-6,10,12,15-16H,4,7-9,11,20H2,1-2H3,(H,21,23)/t15-,16+/m1/s1
Definition date:2008-01-21
Last modified:2011-06-04
Identifier:D-leucyl-N-(3-chlorobenzyl)-L-prolinamide
222
222
Name:2-(3-{(2-CHLORO-4-FLUOROPHENYL)[1-(2-CHLOROPHENYL)-6-OXO-1,6-DIHYDROPYRIDAZIN-3-YL]AMINO}PROPYL)-1H-ISOINDOLE-1,3(2H)-DIONE
Formula:C27 H19 Cl2 F N4 O3
SMILES:Fc1ccc(c(Cl)c1)N(C3=NN(c2c(Cl)cccc2)C(=O)C=C3)CCCN5C(=O)c4ccccc4C5=O
InChi:InChI=1S/C27H19Cl2FN4O3/c28-20-8-3-4-9-23(20)34-25(35)13-12-24(31-34)32(22-11-10-17(30)16-21(22)29)14-5-15-33-26(36)18-6-1-2-7-19(18)27(33)37/h1-4,6-13,16H,5,14-15H2
Definition date:2006-08-11
Last modified:2011-06-04
Identifier:2-(3-{(2-chloro-4-fluorophenyl)[1-(2-chlorophenyl)-6-oxo-1,6-dihydropyridazin-3-yl]amino}propyl)-1H-isoindole-1,3(2H)-dione
226
226
Name:naphthalene-1,2,4,5,7-pentol
Formula:C10 H8 O5
SMILES:Oc2c1c(O)cc(O)cc1c(O)c(O)c2
InChi:InChI=1S/C10H8O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-15H
Definition date:2007-07-16
Last modified:2011-06-04
Identifier:naphthalene-1,2,4,5,7-pentol
22B
22B
Name:BACTERIORUBERIN
Formula:C50 H76 O4
SMILES:OC(CCC(/C=CC(=CC=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/C(CCC(O)(C)C)C(O)(C)C)C)C)C)C)C)C)C(O)(C)C)(C)C
InChi:InChI=1S/C50H76O4/c1-39(23-17-25-41(3)27-19-29-43(5)31-33-45(49(11,12)53)35-37-47(7,8)51)21-15-16-22-40(2)24-18-26-42(4)28-20-30-44(6)32-34-46(50(13,14)54)36-38-48(9,10)52/h15-34,45-46,51-54H,35-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20?,33-31+,34-32?,39-21+,40-22+,41-25+,42-26?,43-29+,44-30?/t45-,46?/m1/s1
Definition date:2007-03-16
Last modified:2011-06-04
Identifier:(5S,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-5,32-bis(1-hydroxy-1-methylethyl)-2,8,12,16,21,25,29,35-octamethylhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaene-2,35-diol (non-preferred name)
22M
22M
Name:2-(2-METHYLPHENYL)-1H-INDOLE-6-CARBOXIMIDAMIDE
Formula:C16 H15 N3
SMILES:[N@H]=C(c1ccc2c(c1)nc(c2)c3ccccc3C)N
InChi:InChI=1S/C16H15N3/c1-10-4-2-3-5-13(10)15-8-11-6-7-12(16(17)18)9-14(11)19-15/h2-9,19H,1H3,(H3,17,18)
Definition date:2006-03-16
Last modified:2011-06-04
Identifier:2-(2-methylphenyl)-1H-indole-6-carboximidamide
235
235
Name:(2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-HYDROXY{(1R)-2-METHYL-1-[(PHENYLSULFONYL)AMINO]PROPYL}PHOSPHORYL]PROPANOIC ACID
Formula:C20 H27 N2 O6 P S
SMILES:O=S(=O)(c1ccccc1)NC(C(C)C)P(=O)(O)CC(c2cccc(c2)CN)C(=O)O
InChi:InChI=1S/C20H27N2O6PS/c1-14(2)19(22-30(27,28)17-9-4-3-5-10-17)29(25,26)13-18(20(23)24)16-8-6-7-15(11-16)12-21/h3-11,14,18-19,22H,12-13,21H2,1-2H3,(H,23,24)(H,25,26)/t18-,19+/m0/s1
Definition date:2007-04-20
Last modified:2011-06-04
Identifier:(2S)-2-[3-(aminomethyl)phenyl]-3-[(R)-hydroxy{(1R)-2-methyl-1-[(phenylsulfonyl)amino]propyl}phosphoryl]propanoic acid
23A
23A
Name:2,3-DIHYDROXYBENZALDEHYDE
Formula:C7 H6 O3
SMILES:O=Cc1cccc(O)c1O
InChi:InChI=1S/C7H6O3/c8-4-5-2-1-3-6(9)7(5)10/h1-4,9-10H
Definition date:2006-08-04
Last modified:2011-06-04
Identifier:2,3-dihydroxybenzaldehyde
23C
23C
Name:2-[(1R)-1-carboxy-2-naphthalen-1-ylethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
Formula:C22 H15 N O6
SMILES:O=C(O)C(N2C(=O)c1ccc(cc1C2=O)C(=O)O)Cc4c3ccccc3ccc4
InChi:InChI=1S/C22H15NO6/c24-19-16-9-8-14(21(26)27)10-17(16)20(25)23(19)18(22(28)29)11-13-6-3-5-12-4-1-2-7-15(12)13/h1-10,18H,11H2,(H,26,27)(H,28,29)/t18-/m1/s1
Definition date:2007-12-17
Last modified:2011-06-04
Identifier:2-[(1R)-1-carboxy-2-naphthalen-1-ylethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
23G
23G
Name:GUANOSINE-5'-PHOSPHATE-2',3'-CYCLIC PHOSPHATE
Formula:C10 H13 N5 O10 P2
SMILES:O=C4NC(=Nc1c4ncn1C2OC(C3OP(=O)(O)OC23)COP(=O)(O)O)N
InChi:InChI=1S/C10H13N5O10P2/c11-10-13-7-4(8(16)14-10)12-2-15(7)9-6-5(24-27(20,21)25-6)3(23-9)1-22-26(17,18)19/h2-3,5-6,9H,1H2,(H,20,21)(H2,17,18,19)(H3,11,13,14,16)/t3-,5-,6-,9-/m1/s1
Definition date:2009-09-09
Last modified:2011-06-04
Identifier:[(2S,3aR,4R,6R,6aR)-6-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-hydroxy-2-oxidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]methyl dihydrogen phosphate

226262

PDB entries from 2024-10-16

PDB statisticsPDBj update infoContact PDBjnumon