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YOM
YOM
Name:2,2'-[1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOLATO]](2-)-N,N',O,O']-IRON
Formula:C20 H14 Fe N2 O2
SMILES:O1c6c(C=[N+]2c5c([N+]3=Cc4ccccc4O[Fe]123)cccc5)cccc6
InChi:InChI=1S/C20H16N2O2.Fe/c23-19-11-5-1-7-15(19)13-21-17-9-3-4-10-18(17)22-14-16-8-2-6-12-20(16)24
Synonyms:SALOPHEN IRON CHELATE
Definition date:2005-03-15
Last modified:2021-03-01
Identifier:[2,2'-{benzene-1,2-diylbis[(nitrilo-kappaN)methylylidene]}diphenolato(2-)-kappaO]iron(2+)
XAM
XAM
Name:(1R,4aS,5S,6S,8aR)-5-{[(5S)-1-(3-O-acetyl-4-O-carbamoyl-6-deoxy-2-O-methyl-alpha-L-talopyranosyl)-4-hydroxy-2-oxo-5-(propan-2-yl)-2,5-dihydro-1H-pyrrol-3-yl]carbonyl}-6-methyl-4-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl 2,6-dideoxy-3-C-[(1S)-1-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}ethyl]-beta-D-ribo-hexopyranoside
Formula:C44 H60 Cl2 N4 O14
SMILES:O=C(OC1C(OC)C(OC(C)C1OC(=O)N)N2C(=O)C(=C(O)C2C(C)C)C(=O)C6C(C=CC5C(OC3OC(C(O)C(O)(C3)C(NC(=O)c4c(Cl)c(Cl)c(n4)C)C)C)CC/C(=C)C56)C)C
InChi:InChI=1S/C44H60Cl2N4O14/c1-16(2)33-35(53)29(41(56)50(33)42-38(59-10)37(62-23(9)51)36(20(6)61-42)64-43(47)57)34(52)28-18(4)11-13-24-25(14-12-17(3)27(24)28)63-26-15-44(58,39(54)21(7)60-26)22(8)49-40(55)32-31(46)30(45)19(5)48-32/h11,13,16,18,20-22,24-28,33,36-39,42,48,53-54,58H,3,12,14-15H2,1-2,4-10H3,(H2,47,57)(H,49,55)/t18-,20-,21+,22-,24-,25+,26-,27-,28-,33-,36+,37+,38+,39+,42+,44+/m0/s1
Synonyms:Amycolamicin
Definition date:2012-04-11
Last modified:2021-03-01
Release date:2014-07-16
Identifier:(1R,4aS,5S,6S,8aR)-5-{[(5S)-1-(3-O-acetyl-4-O-carbamoyl-6-deoxy-2-O-methyl-alpha-L-talopyranosyl)-4-hydroxy-2-oxo-5-(propan-2-yl)-2,5-dihydro-1H-pyrrol-3-yl]carbonyl}-6-methyl-4-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl 2,6-dideoxy-3-C-[(1S)-1-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}ethyl]-beta-D-ribo-hexopyranoside
SNO
SNO
Name:(S)-PARA-NITROSTYRENE OXIDE
Formula:C8 H7 N O3
SMILES:[O-][N+](=O)c1ccc(cc1)C2OC2
InChi:InChI=1S/C8H7NO3/c10-9(11)7-3-1-6(2-4-7)8-5-12-8/h1-4,8H,5H2/t8-/m1/s1
Synonyms:(2S)-2-(4-NITROPHENYL)OXIRANE
Definition date:2005-05-20
Last modified:2021-03-01
Identifier:(2S)-2-(4-nitrophenyl)oxirane
SNP
SNP
Name:1-(ISOPROPYLAMINO)-3-(1-NAPHTHYLOXY)-2-PROPANOL
Formula:C16 H21 N O2
SMILES:OC(CNC(C)C)COc2cccc1ccccc12
InChi:InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m0/s1
Synonyms:S-PROPRANOLOL
Definition date:2000-01-26
Last modified:2021-03-01
Identifier:(2S)-1-[(1-methylethyl)amino]-3-(naphthalen-1-yloxy)propan-2-ol
41M
41M
Name:N~6~-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}-L-lysinamide
Formula:C16 H29 N5 O3 S
SMILES:O=C1NC2C(SCC2N1)CCCCC(=O)NCCCCC(C(=O)N)N
InChi:InChI=1S/C16H29N5O3S/c17-10(15(18)23)5-3-4-8-19-13(22)7-2-1-6-12-14-11(9-25-12)20-16(24)21-14/h10-12,14H,1-9,17H2,(H2,18,23)(H,19,22)(H2,20,21,24)/t10-,11-,12-,14-/m0/s1
Synonyms:N-epsilon-Biotinyl-lysine-amid
Definition date:2015-01-13
Last modified:2021-03-01
Release date:2015-03-04
Identifier:N~6~-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}-L-lysinamide
S8F
S8F
Name:3-(3-fluorophenyl)-N-{[2-(1H-imidazol-1-yl)pyrimidin-4-yl]methyl}propan-1-amine
Formula:C17 H18 F N5
SMILES:Fc1cccc(c1)CCCNCc2nc(ncc2)n3ccnc3
InChi:InChI=1S/C17H18FN5/c18-15-5-1-3-14(11-15)4-2-7-19-12-16-6-8-21-17(22-16)23-10-9-20-13-23/h1,3,5-6,8-11,13,19H,2,4,7,12H2
Synonyms:N-(2-(1H-IMIDAZOL-1-YL)-4-PYRIMIDYLMETHYL)-3-(3-FLUOROPHENYL)PROPAN-1-AMINE
Definition date:2014-10-21
Last modified:2021-03-01
Release date:2014-12-24
Identifier:3-(3-fluorophenyl)-N-{[2-(1H-imidazol-1-yl)pyrimidin-4-yl]methyl}propan-1-amine
WUL
WUL
Name:8-BROMANYL-2-[[(3S)-3-OXIDANYLPYRROLIDIN-1-YL]METHYL]-3H-[1]BENZOFURO[3,2-D]PYRIMIDIN-4-ONE
Formula:C15 H14 Br N3 O3
SMILES:Brc4cc3c(oc1c3N=C(NC1=O)CN2CCC(O)C2)cc4
InChi:InChI=1S/C15H14BrN3O3/c16-8-1-2-11-10(5-8)13-14(22-11)15(21)18-12(17-13)7-19-4-3-9(20)6-19/h1-2,5,9,20H,3-4,6-7H2,(H,17,18,21)/t9-/m0/s1
Synonyms:(S)-8-BROMO-2-((3-HYDROXYPYRROLIDIN-1-YL)METHYL)
Definition date:2012-03-20
Last modified:2021-03-01
Identifier:8-bromo-2-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}[1]benzofuro[3,2-d]pyrimidin-4(3H)-one
V2A
V2A
Name:neoseptin 3
Formula:C29 H34 N2 O4
SMILES:C(c1ccccc1)CC(C(OC(C)(C)C)=O)NC(=O)c2ccc(c(c2)CCc3ccc(cc3)O)N
InChi:InChI=1S/C29H34N2O4/c1-29(2,3)35-28(34)26(18-12-20-7-5-4-6-8-20)31-27(33)23-14-17-25(30)22(19-23)13-9-21-10-15-24(32)16-11-21/h4-8,10-11,14-17,19,26,32H,9,12-13,18,30H2,1-3H3,(H,31,33)/t26-/m0/s1
Synonyms:tert-butyl (2S)-2-({4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzene-1-carbonyl}amino)-4-phenylbutanoate
Definition date:2020-06-17
Last modified:2021-03-01
Release date:2020-07-01
Identifier:tert-butyl (2S)-2-({4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzene-1-carbonyl}amino)-4-phenylbutanoate
41U
41U
Name:nisoxetine
Formula:C17 H21 N O2
SMILES:O(c1ccccc1OC)C(c2ccccc2)CCNC
InChi:InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3/t15-/m0/s1
Synonyms:(3S)-3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine
Definition date:2015-01-16
Last modified:2021-03-01
Release date:2015-05-13
Identifier:(3S)-3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine
T22
T22
Name:2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)benzonitrile
Formula:C18 H21 N5 O2
SMILES:N#Cc1ccccc1CN2C(=O)N(C(=O)C=C2N3CCCC(N)C3)C
InChi:InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1
Synonyms:Alogliptin
Definition date:2009-02-03
Last modified:2021-03-01
Identifier:2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)benzonitrile
UAH
UAH
Name:(5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
Formula:C7 H10 N O5 P
SMILES:Cc1ncc(cc1O)COP(O)(O)=O
InChi:InChI=1S/C7H10NO5P/c1-5-7(9)2-6(3-8-5)4-13-14(10,11)12/h2-3,9H,4H2,1H3,(H2,10,11,12)
Synonyms:4'-deformyl pyidoxal phosphote
Definition date:2016-03-15
Last modified:2021-03-01
Release date:2017-03-29
Identifier:(5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
ZSP
ZSP
Name:2-amino-6-[(1Z)-1,2-dihydroxyprop-1-en-1-yl]-7,8-dihydropteridin-4(3H)-one
Formula:C9 H11 N5 O3
SMILES:O=C1C=2N=C(C(O)=C(O)C)CNC=2N=C(N)N1
InChi:InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h15-16H,2H2,1H3,(H4,10,11,13,14,17)/b6-3-
Synonyms:Sepiapterin (enol-form)
Definition date:2013-12-20
Last modified:2021-03-01
Release date:2014-07-16
Identifier:2-amino-6-[(1Z)-1,2-dihydroxyprop-1-en-1-yl]-7,8-dihydropteridin-4(3H)-one
VXU
VXU
Name:3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethanamine
Formula:C10 H13 N O2
SMILES:O1c2c(OCCC1)cccc2CN
InChi:InChI=1S/C10H13NO2/c11-7-8-3-1-4-9-10(8)13-6-2-5-12-9/h1,3-4H,2,5-7,11H2
Synonyms:CC00413
Definition date:2011-12-08
Last modified:2021-03-01
Identifier:1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methanamine
42U
42U
Name:4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[2-(piperazin-1-yl)ethyl]-2-(trifluoromethyl)aniline
Formula:C22 H23 F4 N5
SMILES:FC(F)(F)c4c(NCCN1CCNCC1)ccc(c3cnnc3c2ccc(F)cc2)c4
InChi:InChI=1S/C22H23F4N5/c23-17-4-1-15(2-5-17)21-18(14-29-30-21)16-3-6-20(19(13-16)22(24,25)26)28-9-12-31-10-7-27-8-11-31/h1-6,13-14,27-28H,7-12H2,(H,29,30)
Synonyms:CBR-9393
Definition date:2015-01-23
Last modified:2021-03-01
Release date:2015-07-22
Identifier:4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[2-(piperazin-1-yl)ethyl]-2-(trifluoromethyl)aniline
XCA
XCA
Name:(8alpha,10alpha,25S)-3-hydroxycholesta-3,5-dien-26-oic acid
Formula:C27 H42 O3
SMILES:O=C(O)C(C)CCCC(C)C4CCC3C1C(C2(C(=CC1)C=C(O)CC2)C)CCC34C
InChi:InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,16-18,21-24,28H,5-7,9-15H2,1-4H3,(H,29,30)/t17-,18+,21+,22-,23+,24+,26+,27-/m1/s1
Synonyms:(25S)-cholestenoic acid
Definition date:2011-11-18
Last modified:2021-03-01
Identifier:(8alpha,10alpha,25S)-3-hydroxycholesta-3,5-dien-26-oic acid
XSP
XSP
Name:(2R)-3-oxo-2-(phosphonooxy)propanoic acid
Formula:C3 H5 O7 P
SMILES:O=P(OC(C=O)C(=O)O)(O)O
InChi:InChI=1S/C3H5O7P/c4-1-2(3(5)6)10-11(7,8)9/h1-2H,(H,5,6)(H2,7,8,9)/t2-/m1/s1
Synonyms:D-tartronate semialdehyde 2-phosphate
Definition date:2012-07-30
Last modified:2021-03-01
Identifier:(2R)-3-oxo-2-(phosphonooxy)propanoic acid
TWO
TWO
Name:3,4-dimethoxybenzoic acid
Formula:C9 H10 O4
SMILES:O=C(O)c1cc(OC)c(OC)cc1
InChi:InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)
Synonyms:VERATRIC ACID
Definition date:2012-04-09
Last modified:2021-03-01
Release date:2013-02-15
Identifier:3,4-dimethoxybenzoic acid
IWD
IWD
Name:2-AMINO-3-(5-IODO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID
Formula:C7 H8 I N3 O4
SMILES:O=C(O)C(N)CN1C=C(I)C(=O)NC1=O
InChi:InChI=1S/C7H8IN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1
Synonyms:IODO-WILLARDIINE
Definition date:2002-09-18
Last modified:2021-03-01
Identifier:3-(5-iodo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alanine
TI3
TI3
Name:[(2S)-2-SULFANYL-3-PHENYLPROPANOYL]-GLY-(5-PHENYLPROLINE)
Formula:C22 H24 N2 O4 S
SMILES:O=C(N2C(C(=O)O)CCC2c1ccccc1)CNC(=O)C(S)Cc3ccccc3
InChi:InChI=1S/C22H24N2O4S/c25-20(14-23-21(26)19(29)13-15-7-3-1-4-8-15)24-17(11-12-18(24)22(27)28)16-9-5-2-6-10-16/h1-10,17-19,29H,11-14H2,(H,23,26)(H,27,28)/t17-,18+,19+/m1/s1
Synonyms:RB106
Definition date:1999-07-08
Last modified:2021-03-01
Identifier:N-[(2S)-3-phenyl-2-sulfanylpropanoyl]glycyl-(5R)-5-phenyl-L-proline
V47
V47
Name:9-[7-(3-carboxyphenyl)-5,6-dideoxy-beta-D-ribo-heptodialdo-1,4-furanosyl]-9H-purin-6-amine
Formula:C19 H19 N5 O6
SMILES:OC2C(CCC(=O)c1cccc(C(=O)O)c1)OC(C2O)n4cnc3c4ncnc3N
InChi:InChI=1S/C19H19N5O6/c20-16-13-17(22-7-21-16)24(8-23-13)18-15(27)14(26)12(30-18)5-4-11(25)9-2-1-3-10(6-9)19(28)29/h1-3,6-8,12,14-15,18,26-27H,4-5H2,(H,28,29)(H2,20,21,22)/t12-,14-,15-,18-/m1/s1
Synonyms:Aminofutalosine
Definition date:2020-06-23
Last modified:2021-03-01
Release date:2020-07-15
Identifier:9-[7-(3-carboxyphenyl)-5,6-dideoxy-beta-D-ribo-heptodialdo-1,4-furanosyl]-9H-purin-6-amine
XTG
XTG
Name:4-NITROPHENYL 6-THIO-6-S-ALPHA-D-XYLOPYRANOSYL-BETA-D-GLUCOPYRANOSIDE
Formula:C17 H23 N O11 S
SMILES:[O-][N+](=O)c3ccc(OC2OC(CSC1OCC(O)C(O)C1O)C(O)C(O)C2O)cc3
InChi:InChI=1S/C17H23NO11S/c19-9-5-27-17(15(24)11(9)20)30-6-10-12(21)13(22)14(23)16(29-10)28-8-3-1-7(2-4-8)18(25)26/h1-4,9-17,19-24H,5-6H2/t9-,10-,11+,12-,13+,14-,15-,16-,17-/m1/s1
Synonyms:4-NITROPHENYL-(6-S-ALPHA-D-XYLOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE
Definition date:2005-11-17
Last modified:2021-03-01
Identifier:4-nitrophenyl 6-thio-6-S-alpha-D-xylopyranosyl-beta-D-glucopyranoside
YRL
YRL
Name:4-(2-hydroxyethyl)phenol
Formula:C8 H10 O2
SMILES:Oc1ccc(cc1)CCO
InChi:InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2
Synonyms:p-tyrosol
Definition date:2014-03-25
Last modified:2021-03-01
Release date:2014-07-30
Identifier:4-(2-hydroxyethyl)phenol
YAS
YAS
Name:~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},3~{R},4~{S},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] butanethioate
Formula:C25 H42 N7 O17 P3 S
SMILES:CCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
InChi:InChI=1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20-,24+/m0/s1
Synonyms:Butyryl-CoA
Definition date:2018-12-06
Last modified:2021-03-01
Release date:2020-03-18
Identifier:~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},3~{R},4~{S},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] butanethioate
ZD6
ZD6
Name:Vandetanib
Formula:C22 H24 Br F N4 O2
SMILES:COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC4CCN(C)CC4
InChi:InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)
Synonyms:ZD6474
Definition date:2006-06-16
Last modified:2021-03-01
Identifier:~{N}-(4-bromanyl-2-fluoranyl-phenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
UCA
UCA
Name:S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 3-[(3aS,4S,7aS)-7a-methyl-1,5-bis(oxidanylidene)-2,3,3a,4,6,7-hexahydroinden-4-yl]propanethioate
Formula:C34 H52 N7 O19 P3 S
SMILES:O=C1CCC2C1(C)CCC(=O)C2CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC5OC(n4cnc3c(ncnc34)N)C(O)C5OP(=O)(O)O
InChi:InChI=1S/C34H52N7O19P3S/c1-33(2,28(47)31(48)37-11-9-23(44)36-12-13-64-24(45)7-4-18-19-5-6-22(43)34(19,3)10-8-20(18)42)15-57-63(54,55)60-62(52,53)56-14-21-27(59-61(49,50)51)26(46)32(58-21)41-17-40-25-29(35)38-16-39-30(25)41/h16-19,21,26-28,32,46-47H,4-15H2,1-3H3,(H,36,44)(H,37,48)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/t18-,19-,21+,26+,27+,28-,32+,34-/m0/s1
Synonyms:HIP-CoA
Definition date:2014-08-27
Last modified:2021-03-01
Release date:2014-11-26
Identifier:S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxooctahydro-1H-inden-4-yl]propanethioate (non-preferred name)

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