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3TA
3TA
Name:9-chloro-2-({5-[3-(dimethylamino)propyl]-2-methylpyridin-3-yl}amino)-5,7-dihydro-6H-pyrimido[5,4-d][1]benzazepine-6-thi one
Formula:C23 H25 Cl N6 S
SMILES:Clc4cc2c(c1nc(ncc1CC(=S)N2)Nc3cc(cnc3C)CCCN(C)C)cc4
InChi:InChI=1S/C23H25ClN6S/c1-14-19(9-15(12-25-14)5-4-8-30(2)3)28-23-26-13-16-10-21(31)27-20-11-17(24)6-7-18(20)22(16)29-23/h6-7,9,11-13H,4-5,8,10H2,1-3H3,(H,27,31)(H,26,28,29)
Synonyms:MLN0905
Definition date:2011-08-26
Last modified:2020-06-17
Identifier:9-chloro-2-({5-[3-(dimethylamino)propyl]-2-methylpyridin-3-yl}amino)-5,7-dihydro-6H-pyrimido[5,4-d][1]benzazepine-6-thione
3TC
3TC
Name:4-AMINO-1-[(2R,5S)-2-(HYDROXYMETHYL)-1,3-OXATHIOLAN-5-YL]PYRIMIDIN-2(1H)-ONE
Formula:C8 H11 N3 O3 S
SMILES:O=C1N=C(N)C=CN1C2OC(SC2)CO
InChi:InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1
Synonyms:(-)-L-2',3'-DIDEOXY-3'-THIACYTIDINE
Definition date:2006-10-26
Last modified:2020-06-17
Identifier:4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2(1H)-one
HSS
HSS
Name:5'-O-[(L-HISTIDYLAMINO)SULFONYL]ADENOSINE
Formula:C16 H21 N9 O7 S
SMILES:O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)Cc4cncn4
InChi:InChI=1S/C16H21N9O7S/c17-8(1-7-2-19-4-20-7)15(28)24-33(29,30)31-3-9-11(26)12(27)16(32-9)25-6-23-10-13(18)21-5-22-14(10)25/h2,4-6,8-9,11-12,16,26-27H,1,3,17H2,(H,19,20)(H,24,28)(H2,18,21,22)/t8-,9+,11+,12+,16+/m0/s1
Synonyms:5'-O-[N-(L-HISTIDYL)SULFAMOYL]ADENOSINE
Definition date:2007-05-25
Last modified:2020-06-17
Identifier:5'-O-(L-histidylsulfamoyl)adenosine
HT
HT
Name:2'-(4-HYDROXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE
Formula:C25 H24 N6 O
SMILES:Oc1ccc(cc1)c3nc2ccc(cc2n3)c5nc4ccc(cc4n5)N6CCN(C)CC6
InChi:InChI=1S/C25H24N6O/c1-30-10-12-31(13-11-30)18-5-9-21-23(15-18)29-25(27-21)17-4-8-20-22(14-17)28-24(26-20)16-2-6-19(32)7-3-16/h2-9,14-15,32H,10-13H2,1H3,(H,26,28)(H,27,29)
Synonyms:HOECHST 33258
Definition date:1999-07-08
Last modified:2020-06-17
Identifier:4-[6-(4-methylpiperazin-1-yl)-1H,3'H-2,5'-bibenzimidazol-2'-yl]phenol
HT2
HT2
Name:5-AMIDINO-2-[2-(4-AMIDINOPHENYL)-5-BENZIMIDAZOLYL]BENZIMIDAZOLE
Formula:C22 H18 N8
SMILES:[N@H]=C(N)c1ccc(cc1)c5nc4ccc(c3nc2ccc(cc2n3)C(=[N@H])N)cc4n5
InChi:InChI=1S/C22H18N8/c23-19(24)11-1-3-12(4-2-11)21-27-16-8-6-14(10-18(16)29-21)22-28-15-7-5-13(20(25)26)9-17(15)30-22/h1-10H,(H3,23,24)(H3,25,26)(H,27,29)(H,28,30)
Synonyms:BIS-AMIDINIUM DERIVATIVE OF HOECHST 33258
Definition date:1999-07-08
Last modified:2020-06-17
Identifier:2'-(4-carbamimidoylphenyl)-1H,3'H-2,5'-bibenzimidazole-6-carboximidamide
HTF
HTF
Name:N-(2-OXOTETRAHYDROFURAN-3-YL)OCTANAMIDE
Formula:C12 H21 N O3
SMILES:O=C1OCCC1NC(=O)CCCCCCC
InChi:InChI=1S/C12H21NO3/c1-2-3-4-5-6-7-11(14)13-10-8-9-16-12(10)15/h10H,2-9H2,1H3,(H,13,14)/t10-/m0/s1
Synonyms:N-OCTANOYL-L-HOMOSERINE LACTONE
Definition date:2005-09-14
Last modified:2020-06-17
Identifier:N-[(3S)-2-oxotetrahydrofuran-3-yl]octanamide
HTL
HTL
Name:2-ACETYL-THIAMINE DIPHOSPHATE
Formula:C14 H21 N4 O8 P2 S
SMILES:O=C(c1sc(c([n+]1Cc2cnc(nc2N)C)C)CCOP(=O)(O)OP(=O)(O)O)C
InChi:InChI=1S/C14H20N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p+1
Synonyms:2-ACETYL-3-[(4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL]-4-METHYL-5-(4,6,6-TRIHYDROXY-3,5-DIOXA-4,6-DIPHOSPHAHEX-1-YL)THIAZO LIUM INNER SALT P,P'-DIOXIDE
Definition date:2001-11-26
Last modified:2020-06-17
Identifier:2-acetyl-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
HU2
HU2
Name:(2S)-({N-[(3S)-3-({N-[(2S,4E)-2-ISOPROPYL-7-METHYLOCT-4-ENOYL]-L-LEUCYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETI C ACID
Formula:C34 H52 N4 O7
SMILES:O=C(NC(C(=O)NC(C(=O)C(=O)NCC(=O)NC(C(=O)O)c1ccccc1)CCC)CC(C)C)C(C/C=C/CC(C)C)C(C)C
InChi:InChI=1S/C34H52N4O7/c1-8-14-26(30(40)33(43)35-20-28(39)38-29(34(44)45)24-16-10-9-11-17-24)36-32(42)27(19-22(4)5)37-31(41)25(23(6)7)18-13-12-15-21(2)3/h9-13,16-17,21-23,25-27,29H,8,14-15,18-20H2,1-7H3,(H,35,43)(H,36,42)(H,37,41)(H,38,39)(H,44,45)/b13-12+/t25-,26-,27-,29-/m0/s1
Synonyms:Ketoamide Inhibitor CVS4819, bound form
Definition date:2007-01-09
Last modified:2020-06-17
Identifier:(2S)-({N-[(3S)-3-({N-[(2S,4E)-7-methyl-2-(propan-2-yl)oct-4-enoyl]-L-leucyl}amino)-2-oxohexanoyl]glycyl}amino)(phenyl)ethanoic acid
HUI
HUI
Name:(2S)-2-methyl-3-oxidanyl-propanoic acid
Formula:C4 H8 O3
SMILES:C[CH](CO)C(O)=O
InChi:InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1
Synonyms:(S)-3-hydroxyisobutyric acid
Definition date:2017-08-29
Last modified:2020-06-17
Release date:2018-07-11
Identifier:(2~{S})-2-methyl-3-oxidanyl-propanoic acid
HUL
HUL
Name:5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one
Formula:C16 H12 O6
SMILES:O=C1c3c(O)c(OC)c(O)cc3OC(=C1)c2ccc(O)cc2
InChi:InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3
Synonyms:Hispidulin
Definition date:2015-01-08
Last modified:2020-06-17
Release date:2015-08-26
Identifier:5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one
3WL
3WL
Name:5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one
Formula:C15 H10 O5
SMILES:O=C1c3c(O)c(O)c(O)cc3OC(=C1)c2ccccc2
InChi:InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
Synonyms:Baicalein
Definition date:2014-11-27
Last modified:2020-06-17
Release date:2015-09-16
Identifier:5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one
HVG
HVG
Name:4-[(S)-amino(carboxy)methyl]benzene-1,2-dicarboxylic acid
Formula:C10 H9 N O6
SMILES:C(=O)(O)c1ccc(cc1C(O)=O)C(C(O)=O)N
InChi:InChI=1S/C10H9NO6/c11-7(10(16)17)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3,7H,11H2,(H,12,13)(H,14,15)(H,16,17)/t7-/m0/s1
Synonyms:(S)-3,4-Dicarboxyphenylglycine (DCPG)
Definition date:2018-07-24
Last modified:2020-06-17
Release date:2018-11-07
Identifier:4-[(S)-amino(carboxy)methyl]benzene-1,2-dicarboxylic acid
3X9
3X9
Name:3-{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}-L-alanine
Formula:C12 H22 N2 O3 S2
SMILES:O=C(O)C(N)CSSCC1=CC(N(O)C1(C)C)(C)C
InChi:InChI=1S/C12H22N2O3S2/c1-11(2)5-8(12(3,4)14(11)17)6-18-19-7-9(13)10(15)16/h5,9,17H,6-7,13H2,1-4H3,(H,15,16)/t9-/m0/s1
Synonyms:CYS with MTSL
Definition date:2014-12-04
Last modified:2020-06-17
Release date:2015-03-25
Identifier:3-{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}-L-alanine
3XH
3XH
Name:3-Hydroxyhippuric acid
Formula:C9 H9 N O4
SMILES:O=C(c1cc(O)ccc1)NCC(=O)O
InChi:InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
Synonyms:N-[(3-hydroxyphenyl)carbonyl]glycine
Definition date:2008-08-26
Last modified:2020-06-17
Identifier:N-[(3-hydroxyphenyl)carbonyl]glycine
HWD
HWD
Name:2-AMINO-3-(2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID
Formula:C7 H9 N3 O4
SMILES:O=C(O)C(N)CN1C=CC(=O)NC1=O
InChi:InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1
Synonyms:WILLARDIINE
Definition date:2002-09-20
Last modified:2020-06-17
Identifier:3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alanine
3XU
3XU
Name:(4S,7S,23Z)-4-hydroxy-7-[(1S,2Z)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-9-oxo-3,5-dioxa-8-aza-4-phosphadotriacont- 23-en-1-aminium 4-oxide
Formula:C47 H94 N2 O6 P
SMILES:O=P(OCC(NC(=O)CCCCCCCCCCCCCC=C/CCCCCCCC)C(O)C=C/CCCCCCCCCCCCC)(OCC[N+](C)(C)C)O
InChi:InChI=1S/C47H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h20-21,38,40,45-46,50H,6-19,22-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/p+1/b21-20-,40-38-/t45-,46-/m0/s1
Synonyms:N_nervonoyl_D_erythro_sphingosylphosphorylcholine
Definition date:2014-12-08
Last modified:2020-06-17
Release date:2015-02-04
Identifier:(4S,7S,23Z)-4-hydroxy-7-[(1S,2Z)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-9-oxo-3,5-dioxa-8-aza-4-phosphadotriacont-23-en-1-aminium 4-oxide
3XY
3XY
Name:5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile
Formula:C23 H21 F3 N6 S
SMILES:N#Cc2nc1ccc(cc1c2)CN5CCC(Nc3ncnc4sc(cc34)CC(F)(F)F)CC5
InChi:InChI=1S/C23H21F3N6S/c24-23(25,26)10-18-9-19-21(28-13-29-22(19)33-18)31-16-3-5-32(6-4-16)12-14-1-2-20-15(7-14)8-17(11-27)30-20/h1-2,7-9,13,16,30H,3-6,10,12H2,(H,28,29,31)
Synonyms:MI-136
Definition date:2014-12-08
Last modified:2020-06-17
Release date:2015-04-15
Identifier:5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile
3YI
3YI
Name:(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-8-formyl-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptam ethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate
Formula:C38 H47 N O13
SMILES:c1(c4c(O)c(c3OC2(OC=CC(OC)C(C(OC(=O)C)C(C(O)C(C(O)C(C=CC=C(C(Nc1c(c(O)c4c3C2=O)C=O)=O)C)C)C)C)C)C)C)O
InChi:InChI=1S/C38H47NO13/c1-16-11-10-12-17(2)37(48)39-28-23(15-40)32(45)25-26(33(28)46)31(44)21(6)35-27(25)36(47)38(8,52-35)50-14-13-24(49-9)18(3)34(51-22(7)41)20(5)30(43)19(4)29(16)42/h10-16,18-20,24,29-30,34,42-46H,1-9H3,(H,39,48)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,24-,29-,30+,34+,38-/m0/s1
Synonyms:3-formyl rifamycin SV
Definition date:2017-10-26
Last modified:2020-06-17
Release date:2018-07-18
Identifier:(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-8-formyl-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate
3YN
3YN
Name:[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl (2R,4R,6R)-4-hydroxy-6-methyl-5-oxotetrahydro-2H-pyran-2-yl dihydrogen diphosphate
Formula:C16 H24 N2 O14 P2
SMILES:O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O)(OC3OC(C(=O)C(O)C3)C)O)O)C
InChi:InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,10-,11-,12-,13-/m1/s1
Synonyms:TDP-4-keto-D-olivose
Definition date:2014-12-10
Last modified:2020-06-17
Release date:2015-01-28
Identifier:[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl (2R,4R,6R)-4-hydroxy-6-methyl-5-oxotetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)
HXL
HXL
Name:2-(4-(4-CARBAMIMIDOYLPHENOXY)PHENYL)-1H-BENZO[D]IMIDAZOLE-6-CARBOXIMIDAMIDE
Formula:C21 H18 N6 O
SMILES:[N@H]=C(N)c4ccc(Oc3ccc(c2nc1cc(ccc1n2)C(=[N@H])N)cc3)cc4
InChi:InChI=1S/C21H18N6O/c22-19(23)12-1-6-15(7-2-12)28-16-8-3-13(4-9-16)21-26-17-10-5-14(20(24)25)11-18(17)27-21/h1-11H,(H3,22,23)(H3,24,25)(H,26,27)
Synonyms:2-(4-{4-[AMINO(IMINO)METHYL]PHENOXY}PHENYL)-1H-BENZIMIDAZOLE-5-CARBOXIMIDAMIDE
Definition date:2006-01-11
Last modified:2020-06-17
Identifier:2-[4-(4-carbamimidoylphenoxy)phenyl]-1H-benzimidazole-5-carboximidamide
HXX
HXX
Name:3,6-dichloro-2-hydroxybenzoic acid
Formula:C7 H4 Cl2 O3
SMILES:Clc1ccc(Cl)c(C(=O)O)c1O
InChi:InChI=1S/C7H4Cl2O3/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2,10H,(H,11,12)
Synonyms:3,6 dichlorosalicylic acid
Definition date:2009-03-13
Last modified:2020-06-17
Identifier:3,6-dichloro-2-hydroxybenzoic acid
HY0
HY0
Name:HYGROMYCIN B VARIANT
Formula:C20 H37 N3 O13
SMILES:O1C4C(OC12OC(C(O)C(O)C2O)C(N)CO)C(O)C(OC4OC3C(O)C(N)CC(NC)C3O)CO
InChi:InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6+,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1
Synonyms:(2R,3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-4-[(1R,2S,3R,5S,6R)-3-azanyl-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy-6'-[(1S) -1-azanyl-2-hydroxy-ethyl]-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5', 7-tetrol
Definition date:2010-11-08
Last modified:2020-06-17
Identifier:(2R,3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-4-{[(1R,2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-[(1S)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)octahydro-4H-spiro[1,3-dioxolo[4,5-c]pyran-2,2'-pyran]-3',4',5',7-tetrol (non-preferred name)
HYC
HYC
Name:O5'-[9-(3,17B-DIHYDROXY-1,3,5(10)-ESTRATRIEN-16B-YL)-NONANOYL]ADENOSINE
Formula:C37 H51 N5 O7
SMILES:O=C(OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)CCCCCCCCC6CC5C7CCc4cc(O)ccc4C7CCC5(C)C6O
InChi:InChI=1S/C37H51N5O7/c1-37-15-14-25-24-13-11-23(43)16-21(24)10-12-26(25)27(37)17-22(33(37)47)8-6-4-2-3-5-7-9-29(44)48-18-28-31(45)32(46)36(49-28)42-20-41-30-34(38)39-19-40-35(30)42/h11,13,16,19-20,22,25-28,31-33,36,43,45-47H,2-10,12,14-15,17-18H2,1H3,(H2,38,39,40)/t22-,25+,26+,27-,28+,31+,32+,33-,36+,37-/m0/s1
Synonyms:EM-1745
Definition date:2001-03-07
Last modified:2020-06-17
Identifier:5'-O-{9-[(9beta,13alpha,14beta,16alpha,17alpha)-3,17-dihydroxyestra-1,3,5(10)-trien-16-yl]nonanoyl}adenosine
3ZO
3ZO
Name:2'-DEOXY-XANTHOSINE-5'-MONOPHOSPHATE
Formula:C10 H13 N4 O8 P
SMILES:O=P(O)(O)OCC3OC(n1cnc2c1NC(=O)NC2=O)CC3O
InChi:InChI=1S/C10H13N4O8P/c15-4-1-6(22-5(4)2-21-23(18,19)20)14-3-11-7-8(14)12-10(17)13-9(7)16/h3-6,15H,1-2H2,(H2,18,19,20)(H2,12,13,16,17)/t4-,5+,6+/m0/s1
Synonyms:2'-deoxy-5'-2,3-dihydroxanthylic acid
Definition date:2014-12-24
Last modified:2020-06-17
Release date:2015-10-14
Identifier:2'-deoxy-5'-2,3-dihydroxanthylic acid
HYN
HYN
Name:imidazolidine-2,4-dione
Formula:C3 H4 N2 O2
SMILES:O=C1NC(=O)NC1
InChi:InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)
Synonyms:Hydantoin
Definition date:2008-03-21
Last modified:2020-06-17
Identifier:imidazolidine-2,4-dione

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数据于2024-07-17公开中

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