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
Q41
Q41
Name:2-amino-3-{[(5P)-2-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoro-2-methylphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-1-methyl-1H-imidazol-3-ium
Formula:C30 H32 F N4 O3
SMILES:Cn1cc[n+](Cc2cc(c3CCN(Cc4cc(OC)cc(OC)c4)C(=O)c3c2)c2ccc(F)cc2C)c1N
InChi:InChI=1S/C30H31FN4O3/c1-19-11-22(31)5-6-25(19)27-14-21(18-35-10-9-33(2)30(35)32)15-28-26(27)7-8-34(29(28)36)17-20-12-23(37-3)16-24(13-20)38-4/h5-6,9-16,32H,7-8,17-18H2,1-4H3/p+1
Definition date:2019-09-19
Last modified:2024-05-08
Release date:2020-01-01
Identifier:2-amino-3-{[(5P)-2-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoro-2-methylphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-1-methyl-1H-imidazol-3-ium
9OR
9OR
Name:3-[7,8-dimethyl-2,4-bis(oxidanylidene)-10-[(2S,3S,4R)-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]-1H-benzo[g]pteridin-5-yl]-3-oxidanylidene-propanoic acid
Formula:C20 H25 N4 O12 P
SMILES:O=P(O)(O)OCC(O)C(O)C(O)CN1C=2NC(=O)NC(=O)C=2N(c2cc(C)c(C)cc21)C(=O)CC(=O)O
InChi:InChI=1S/C20H25N4O12P/c1-8-3-10-11(4-9(8)2)24(14(27)5-15(28)29)16-18(21-20(32)22-19(16)31)23(10)6-12(25)17(30)13(26)7-36-37(33,34)35/h3-4,12-13,17,25-26,30H,5-7H2,1-2H3,(H,28,29)(H2,33,34,35)(H2,21,22,31,32)/t12-,13+,17-/m0/s1
Definition date:2018-06-15
Last modified:2024-05-08
Release date:2019-06-19
Identifier:1-[5-(carboxyacetyl)-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-1-deoxy-5-O-phosphono-D-ribitol
BU0
BU0
Name:6-azanyl-2-oxidanylidene-N-[(1S)-1-phenylethyl]-7-(phenylmethyl)-1$l^{4},9-diaza-7-azoniatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),3(8),4,6,10,12-hexaene-5-carboxamide
Formula:C27 H25 N5 O2
SMILES:CC(NC(=O)c1cc2C(=O)[n+]3ccccc3Nc2[n+](Cc2ccccc2)c1N)c1ccccc1
InChi:InChI=1S/C27H23N5O2/c1-18(20-12-6-3-7-13-20)29-26(33)21-16-22-25(30-23-14-8-9-15-31(23)27(22)34)32(24(21)28)17-19-10-4-2-5-11-19/h2-16,18,28H,17H2,1H3,(H,29,33)/p+2/t18-/m0/s1
Definition date:2019-03-07
Last modified:2024-05-08
Release date:2020-02-19
Identifier:2-amino-1-benzyl-5-oxo-3-{[(1S)-1-phenylethyl]carbamoyl}-5,11-dihydrodipyrido[1,2-a:2',3'-d]pyrimidine-1,6-diium
8VV
8VV
Name:(1S)-2-{2-[(R)-(2R)-2-amino-2-carboxyethanesulfinyl]-1H-imidazol-4-yl}-1-carboxy-N,N,N-trimethylethan-1-aminium
Formula:C12 H21 N4 O5 S
SMILES:O=S(CC(N)C(=O)O)c1nc(CC(C(=O)O)[N+](C)(C)C)c[NH]1
InChi:InChI=1S/C12H20N4O5S/c1-16(2,3)9(11(19)20)4-7-5-14-12(15-7)22(21)6-8(13)10(17)18/h5,8-9H,4,6,13H2,1-3H3,(H2-,14,15,17,18,19,20)/p+1/t8-,9-,22+/m0/s1
Definition date:2017-03-08
Last modified:2024-05-08
Release date:2018-03-07
Identifier:(1S)-2-{2-[(R)-(2R)-2-amino-2-carboxyethanesulfinyl]-1H-imidazol-4-yl}-1-carboxy-N,N,N-trimethylethan-1-aminium
8L5
8L5
Name:N-(aminomethyl)-N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucinamide
Formula:C16 H27 N4 O5 P
SMILES:NCNC(=O)C(CC(C)C)NP(=O)(O)CNC(=O)OCc1ccccc1
InChi:InChI=1S/C16H27N4O5P/c1-12(2)8-14(15(21)18-10-17)20-26(23,24)11-19-16(22)25-9-13-6-4-3-5-7-13/h3-7,12,14H,8-11,17H2,1-2H3,(H,18,21)(H,19,22)(H2,20,23,24)/t14-/m0/s1
Definition date:2017-02-09
Last modified:2024-05-08
Release date:2017-06-21
Identifier:N-(aminomethyl)-N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucinamide
VPN
VPN
Name:(2S)-2-[(9,10-dibromooctadecanoyl)oxy]-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propyl (9R,10S)-9,10-dibromooctadecanoate
Formula:C45 H83 Br4 O13 P
SMILES:OP(=O)(OC1C(O)C(O)C(O)C(O)C1O)OCC(COC(=O)CCCCCCCC(Br)C(Br)CCCCCCCC)OC(=O)CCCCCCCC(Br)C(Br)CCCCCCCC
InChi:InChI=1S/C45H83Br4O13P/c1-3-5-7-9-13-19-25-34(46)36(48)27-21-15-11-17-23-29-38(50)59-31-33(32-60-63(57,58)62-45-43(55)41(53)40(52)42(54)44(45)56)61-39(51)30-24-18-12-16-22-28-37(49)35(47)26-20-14-10-8-6-4-2/h33-37,40-45,52-56H,3-32H2,1-2H3,(H,57,58)/t33-,34-,35?,36+,37?,40-,41-,42+,43+,44+,45-/m0/s1
Definition date:2023-09-15
Last modified:2024-05-03
Release date:2024-05-08
Identifier:(2S)-2-[(9,10-dibromooctadecanoyl)oxy]-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propyl (9R,10S)-9,10-dibromooctadecanoate
U5D
U5D
Name:2,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazolin-4-one
Formula:C23 H20 N2 O4
SMILES:CC1=Nc2ccc(c(C)c2C(=O)N1c3ccccc3)C(=O)C4=C(O)CCCC4=O
InChi:InChI=1S/C23H20N2O4/c1-13-16(22(28)21-18(26)9-6-10-19(21)27)11-12-17-20(13)23(29)25(14(2)24-17)15-7-4-3-5-8-15/h3-5,7-8,11-12,26H,6,9-10H2,1-2H3
Definition date:2023-05-17
Last modified:2024-05-03
Release date:2024-05-08
Identifier:2,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazolin-4-one
Y6Z
Y6Z
Name:Antascomicine B
Formula:C37 H57 N O10
SMILES:C[CH]1CC[CH](OC(=O)[CH]2CCCCN2C(=O)C(=O)[C]3(O)O[CH](CC[CH]3C)[CH](C)C(=O)C=CCCC=C1)[CH](C)C[CH]4CC[CH](O)[CH](O)[CH]4O
InChi:InChI=1S/C37H57NO10/c1-22-11-7-5-6-8-13-28(39)25(4)31-19-15-24(3)37(46,48-31)34(43)35(44)38-20-10-9-12-27(38)36(45)47-30(18-14-22)23(2)21-26-16-17-29(40)33(42)32(26)41/h7-8,11,13,22-27,29-33,40-42,46H,5-6,9-10,12,14-21H2,1-4H3/b11-7+,13-8+/t22-,23+,24+,25-,26-,27-,29+,30-,31-,32-,33-,37+/m0/s1
Synonyms: (1R,9S,12S,15S,16E,20E,23R,24S,27R)-1-Hydroxy-15,23,27-trimethyl-12-{(2R)-1-[(1S,2S,3S,4R)-2,3,4-trihydroxycyclohexyl]-2-propanyl}-11,28-dioxa-4-azatricyclo[22.3.1.0~4,9~]octacosa-16,20-diene-2,3,10,22-tetrone
Definition date:2023-11-23
Last modified:2024-05-03
Release date:2024-05-08
Identifier:(1~{R},9~{S},12~{S},15~{R},16~{E},20~{E},23~{R},24~{S},27~{R})-15,23,27-trimethyl-1-oxidanyl-12-[(2~{R})-1-[(1~{S},2~{S},3~{S},4~{R})-2,3,4-tris(oxidanyl)cyclohexyl]propan-2-yl]-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacosa-16,20-diene-2,3,10,22-tetrone
KFF
KFF
Name:(3-{(2S,4S)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-[(2-phosphonoethoxy)methyl]pyrrolidin-1-yl}-3-oxopropyl)phosphonic acid
Formula:C15 H24 N6 O9 P2
SMILES:O=C(CCP(=O)(O)O)N1CC(CC1COCCP(=O)(O)O)n1cnc2c1N=C(N)NC2=O
InChi:InChI=1S/C15H24N6O9P2/c16-15-18-13-12(14(23)19-15)17-8-21(13)9-5-10(7-30-2-4-32(27,28)29)20(6-9)11(22)1-3-31(24,25)26/h8-10H,1-7H2,(H2,24,25,26)(H2,27,28,29)(H3,16,18,19,23)/t9-,10-/m0/s1
Definition date:2023-08-11
Last modified:2024-05-03
Release date:2024-05-08
Identifier:(3-{(2S,4S)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-[(2-phosphonoethoxy)methyl]pyrrolidin-1-yl}-3-oxopropyl)phosphonic acid
U7O
U7O
Name:5-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,4-dimethyl-3-propan-2-yl-benzimidazol-2-one
Formula:C18 H22 N4 O3
SMILES:CC(C)N1C(=O)N(C)c2ccc(c(C)c12)C(=O)c3c(C)nn(C)c3O
InChi:InChI=1S/C18H22N4O3/c1-9(2)22-15-10(3)12(7-8-13(15)20(5)18(22)25)16(23)14-11(4)19-21(6)17(14)24/h7-9,24H,1-6H3
Definition date:2023-05-24
Last modified:2024-05-03
Release date:2024-05-08
Identifier:5-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,4-dimethyl-3-propan-2-yl-benzimidazol-2-one
A1ACD
A1ACD
Name:1-{2-deoxy-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione
Formula:C11 H19 N2 O13 P3
SMILES:O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC1OC(CC1O)N1C=C(C)C(=O)NC1=O
InChi:InChI=1S/C11H19N2O13P3/c1-6-3-13(11(16)12-10(6)15)9-2-7(14)8(25-9)4-24-27(17,18)5-28(19,20)26-29(21,22)23/h3,7-9,14H,2,4-5H2,1H3,(H,17,18)(H,19,20)(H,12,15,16)(H2,21,22,23)/t7-,8-,9-/m1/s1
Definition date:2024-01-10
Last modified:2024-05-03
Release date:2024-05-08
Identifier:1-{2-deoxy-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione
A1AJQ
A1AJQ
Name:4-(piperazin-1-yl)quinoline
Formula:C13 H15 N3
SMILES:c1cc(c2ccccc2n1)N1CCNCC1
InChi:InChI=1S/C13H15N3/c1-2-4-12-11(3-1)13(5-6-15-12)16-9-7-14-8-10-16/h1-6,14H,7-10H2
Definition date:2024-04-03
Last modified:2024-05-03
Release date:2024-05-08
Identifier:4-(piperazin-1-yl)quinoline
A1AJR
A1AJR
Name:1,2,3,4-tetrahydro-1,5-naphthyridine
Formula:C8 H10 N2
SMILES:c1ccnc2CCCNc12
InChi:InChI=1S/C8H10N2/c1-3-7-8(9-5-1)4-2-6-10-7/h1,3,5,10H,2,4,6H2
Definition date:2024-04-03
Last modified:2024-05-03
Release date:2024-05-08
Identifier:1,2,3,4-tetrahydro-1,5-naphthyridine
A1AJU
A1AJU
Name:4-ethenyl-1H-imidazole
Formula:C5 H6 N2
SMILES:C=Cc1c[NH]cn1
InChi:InChI=1S/C5H6N2/c1-2-5-3-6-4-7-5/h2-4H,1H2,(H,6,7)
Definition date:2024-04-03
Last modified:2024-05-03
Release date:2024-05-08
Identifier:4-ethenyl-1H-imidazole
A1AJV
A1AJV
Name:3-ethenyl-1,2-dimethyl-pyrazole
Formula:C7 H11 N2
SMILES:C[n+]1ccc(C=C)n1C
InChi:InChI=1S/C7H11N2/c1-4-7-5-6-8(2)9(7)3/h4-6H,1H2,2-3H3/q+1
Definition date:2024-04-03
Last modified:2024-05-03
Release date:2024-05-08
Identifier:5-ethenyl-1,2-dimethyl-1H-pyrazol-2-ium
A1AJY
A1AJY
Name:3-ethenyl-1-methyl-pyridine
Formula:C8 H10 N
SMILES:C[n+]1cccc(C=C)c1
InChi:InChI=1S/C8H10N/c1-3-8-5-4-6-9(2)7-8/h3-7H,1H2,2H3/q+1
Definition date:2024-04-03
Last modified:2024-05-03
Release date:2024-05-08
Identifier:3-ethenyl-1-methylpyridin-1-ium
A1AJZ
A1AJZ
Name:4-(2-hydroxyethyl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one
Formula:C6 H10 N2 O2
SMILES:OCCC=1C(=O)NNC=1C
InChi:InChI=1S/C6H10N2O2/c1-4-5(2-3-9)6(10)8-7-4/h9H,2-3H2,1H3,(H2,7,8,10)
Definition date:2024-04-03
Last modified:2024-05-03
Release date:2024-05-08
Identifier:4-(2-hydroxyethyl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one
A1AKA
A1AKA
Name:(8S)-3-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
Formula:C7 H11 N3
SMILES:Cc1cnn2CCNCc12
InChi:InChI=1S/C7H11N3/c1-6-4-9-10-3-2-8-5-7(6)10/h4,8H,2-3,5H2,1H3
Definition date:2024-04-03
Last modified:2024-05-03
Release date:2024-05-08
Identifier:(8S)-3-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
A1AKB
A1AKB
Name:N,N-dimethylpiperazine-1-carboxamide
Formula:C7 H15 N3 O
SMILES:O=C(N(C)C)N1CCNCC1
InChi:InChI=1S/C7H15N3O/c1-9(2)7(11)10-5-3-8-4-6-10/h8H,3-6H2,1-2H3
Definition date:2024-04-03
Last modified:2024-05-03
Release date:2024-05-08
Identifier:N,N-dimethylpiperazine-1-carboxamide
A1AOE
A1AOE
Name:(2R)-1-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
Formula:C15 H21 F3 N2 O2
SMILES:OC(CN1CCC(N)CC1)COc1cc(ccc1)C(F)(F)F
InChi:InChI=1S/C15H21F3N2O2/c16-15(17,18)11-2-1-3-14(8-11)22-10-13(21)9-20-6-4-12(19)5-7-20/h1-3,8,12-13,21H,4-7,9-10,19H2/t13-/m1/s1
Definition date:2024-04-19
Last modified:2024-05-03
Release date:2024-05-08
Identifier:(2R)-1-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
A1AOF
A1AOF
Name:(2S)-1-{[(1R,5R)-3-azabicyclo[3.1.0]hexan-6-yl]amino}-3-(3,5-dichlorophenoxy)propan-2-ol
Formula:C14 H18 Cl2 N2 O2
SMILES:Clc1cc(cc(Cl)c1)OCC(O)CNC1C2CNCC21
InChi:InChI=1S/C14H18Cl2N2O2/c15-8-1-9(16)3-11(2-8)20-7-10(19)4-18-14-12-5-17-6-13(12)14/h1-3,10,12-14,17-19H,4-7H2/t10-,12-,13-/m0/s1
Definition date:2024-04-19
Last modified:2024-05-03
Release date:2024-05-08
Identifier:(2S)-1-{[(1R,5R)-3-azabicyclo[3.1.0]hexan-6-yl]amino}-3-(3,5-dichlorophenoxy)propan-2-ol
ZXT
ZXT
Name:5-(dimethylsulfamoyl)-~{N}-(5-methyl-1,3-thiazol-2-yl)-2-pyrrolidin-1-yl-benzamide
Formula:C17 H22 N4 O3 S2
SMILES:CN(C)[S](=O)(=O)c1ccc(N2CCCC2)c(c1)C(=O)Nc3sc(C)cn3
InChi:InChI=1S/C17H22N4O3S2/c1-12-11-18-17(25-12)19-16(22)14-10-13(26(23,24)20(2)3)6-7-15(14)21-8-4-5-9-21/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,18,19,22)
Definition date:2023-07-10
Last modified:2024-05-03
Release date:2024-05-08
Identifier:5-(dimethylsulfamoyl)-~{N}-(5-methyl-1,3-thiazol-2-yl)-2-pyrrolidin-1-yl-benzamide
W4X
W4X
Name:2-[1-[3,4-bis(oxidanyl)phenyl]-5-phenyl-indol-3-yl]-2-oxidanylidene-ethanoic acid
Formula:C22 H15 N O5
SMILES:OC(=O)C(=O)c1cn(c2ccc(O)c(O)c2)c3ccc(cc13)c4ccccc4
InChi:InChI=1S/C22H15NO5/c24-19-9-7-15(11-20(19)25)23-12-17(21(26)22(27)28)16-10-14(6-8-18(16)23)13-4-2-1-3-5-13/h1-12,24-25H,(H,27,28)
Definition date:2023-04-28
Last modified:2024-05-03
Release date:2024-05-08
Identifier:2-[1-[3,4-bis(oxidanyl)phenyl]-5-phenyl-indol-3-yl]-2-oxidanylidene-ethanoic acid
W52
W52
Name:2-[1-(4-hydroxyphenyl)-5-phenyl-indol-3-yl]-2-oxidanylidene-ethanoic acid
Formula:C22 H15 N O4
SMILES:Oc1ccc(cc1)n2cc(C(=O)C(O)=O)c3cc(ccc23)c4ccccc4
InChi:InChI=1S/C22H15NO4/c24-17-9-7-16(8-10-17)23-13-19(21(25)22(26)27)18-12-15(6-11-20(18)23)14-4-2-1-3-5-14/h1-13,24H,(H,26,27)
Definition date:2023-04-28
Last modified:2024-05-03
Release date:2024-05-08
Identifier:2-[1-(4-hydroxyphenyl)-5-phenyl-indol-3-yl]-2-oxidanylidene-ethanoic acid
W5E
W5E
Name:2-[1-[3,4-bis(oxidanyl)phenyl]-5-(3-hydroxyphenyl)indol-3-yl]-2-oxidanylidene-ethanoic acid
Formula:C22 H15 N O6
SMILES:Oc1cccc(c1)c2ccc3n(cc(C(=O)C(O)=O)c3c2)c4ccc(O)c(O)c4
InChi:InChI=1S/C22H15NO6/c24-15-3-1-2-12(8-15)13-4-6-18-16(9-13)17(21(27)22(28)29)11-23(18)14-5-7-19(25)20(26)10-14/h1-11,24-26H,(H,28,29)
Definition date:2023-04-28
Last modified:2024-05-03
Release date:2024-05-08
Identifier:2-[1-[3,4-bis(oxidanyl)phenyl]-5-(3-hydroxyphenyl)indol-3-yl]-2-oxidanylidene-ethanoic acid

243083

数据于2025-10-15公开中

PDB statisticsPDBj update infoContact PDBjnumon