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K1L
K1L
Name:9-[(1~{R},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{S})-8-(6-aminopurin-9-yl)-9-fluoranyl-3,12,18-tris(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-17-yl]-3~{H}-purin-6-one
Formula:C21 H24 F N9 O11 P2
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH](C[CH]5CO[P](O)(=O)O[CH]4[CH]3F)n6cnc7C(=O)N=CNc67
InChi:InChI=1S/C21H24FN9O11P2/c22-11-16-10(40-21(11)31-7-28-12-17(23)24-4-25-18(12)31)3-39-44(36,37)41-15-8(2-38-43(34,35)42-16)1-9(14(15)32)30-6-29-13-19(30)26-5-27-20(13)33/h4-11,14-16,21,32H,1-3H2,(H,34,35)(H,36,37)(H2,23,24,25)(H,26,27,33)/t8-,9-,10-,11-,14+,15-,16-,21-/m1/s1
Definition date:2022-05-16
Last modified:2023-11-24
Release date:2023-11-29
Identifier:9-[(1~{R},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{S})-8-(6-aminopurin-9-yl)-9-fluoranyl-3,12,18-tris(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-17-yl]-3~{H}-purin-6-one
K43
K43
Name:9-[(1~{R},6~{R},8~{R},9~{S},10~{R},15~{R},17~{R},18~{S})-17-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,11,13-tetraoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]purin-6-amine
Formula:C22 H26 F2 N10 O8 P2
SMILES:Nc1ncnc2n(cnc12)[CH]3C[CH]4CO[P](O)(=O)O[CH]5[CH](F)[CH](C[CH]5CO[P](O)(=O)O[CH]4[CH]3F)n6cnc7c(N)ncnc67
InChi:InChI=1S/C22H26F2N10O8P2/c23-13-11(33-7-31-15-19(25)27-5-29-21(15)33)1-9-3-39-43(35,36)42-18-10(4-40-44(37,38)41-17(9)13)2-12(14(18)24)34-8-32-16-20(26)28-6-30-22(16)34/h5-14,17-18H,1-4H2,(H,35,36)(H,37,38)(H2,25,27,29)(H2,26,28,30)/t9-,10-,11-,12-,13+,14+,17-,18-/m1/s1
Synonyms:3',3'-c-di-(2'F,2'dAMP)
Definition date:2022-05-19
Last modified:2023-11-24
Release date:2023-11-29
Identifier:9-[(1~{R},6~{R},8~{R},9~{S},10~{R},15~{R},17~{R},18~{S})-17-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,11,13-tetraoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]purin-6-amine
K7L
K7L
Name:(4S)-imidazo[1,2-a]pyrimidine-5,7-diol
Formula:C6 H5 N3 O2
SMILES:Oc1nc2nccn2c(O)c1
InChi:InChI=1S/C6H5N3O2/c10-4-3-5(11)9-2-1-7-6(9)8-4/h1-3,11H,(H,7,8,10)
Definition date:2023-08-10
Last modified:2023-11-24
Release date:2023-11-29
Identifier:(4S)-imidazo[1,2-a]pyrimidine-5,7-diol
KAX
KAX
Name:9-[(1~{R},6~{R},8~{R},10~{S},15~{R},17~{R},18~{S})-8-(6-aminopurin-9-yl)-18-fluoranyl-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-17-yl]purin-6-amine
Formula:C21 H25 F N10 O9 P2
SMILES:Nc1ncnc2n(cnc12)[CH]3C[CH]4O[P](O)(=O)OC[CH]5C[CH]([CH](F)[CH]5O[P](O)(=O)OC[CH]4O3)n6cnc7c(N)ncnc67
InChi:InChI=1S/C21H25FN10O9P2/c22-14-10(31-7-29-15-18(23)25-5-27-20(15)31)1-9-3-37-42(33,34)40-11-2-13(32-8-30-16-19(24)26-6-28-21(16)32)39-12(11)4-38-43(35,36)41-17(9)14/h5-14,17H,1-4H2,(H,33,34)(H,35,36)(H2,23,25,27)(H2,24,26,28)/t9-,10-,11+,12-,13-,14+,17-/m1/s1
Definition date:2022-05-23
Last modified:2023-11-24
Release date:2023-11-29
Identifier:9-[(1~{R},6~{R},8~{R},10~{S},15~{R},17~{R},18~{S})-8-(6-aminopurin-9-yl)-18-fluoranyl-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-17-yl]purin-6-amine
QUF
QUF
Name:~{N}-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
Formula:C27 H19 F6 N7 O
SMILES:Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cc(cc(c4)C(F)(F)F)C(F)(F)F)nc(nc12)c5cccnc5
InChi:InChI=1S/C27H19F6N7O/c1-14-5-6-15(25(41)36-19-10-17(26(28,29)30)9-18(11-19)27(31,32)33)8-21(14)37-23-20-13-35-40(2)24(20)39-22(38-23)16-4-3-7-34-12-16/h3-13H,1-2H3,(H,36,41)(H,37,38,39)
Definition date:2022-11-15
Last modified:2023-11-24
Release date:2023-11-29
Identifier:~{N}-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
QWF
QWF
Name:(2~{S})-2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-6-[[(~{E},2~{S})-5-phenyl-2-[[4-[[2-[4,7,10-tris(2-hydroxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]methyl]cyclohexyl]carbonylamino]pent-4-enoyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid
Formula:C47 H71 N9 O16
SMILES:OC(=O)CC[CH](NC(=O)N[CH](CCCCNC(=O)[CH](CC=Cc1ccccc1)NC(=O)[CH]2CC[CH](CC2)CNC(=O)CN3CCN(CCN(CCN(CC3)CC(O)=O)CC(O)=O)CC(O)=O)C(O)=O)C(O)=O
InChi:InChI=1S/C47H71N9O16/c57-38(28-53-19-21-54(29-40(60)61)23-25-56(31-42(64)65)26-24-55(22-20-53)30-41(62)63)49-27-33-12-14-34(15-13-33)43(66)50-35(11-6-9-32-7-2-1-3-8-32)44(67)48-18-5-4-10-36(45(68)69)51-47(72)52-37(46(70)71)16-17-39(58)59/h1-3,6-9,33-37H,4-5,10-31H2,(H,48,67)(H,49,57)(H,50,66)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,68,69)(H,70,71)(H2,51,52,72)/b9-6+/t33-,34-,35-,36-,37-/m0/s1
Definition date:2022-11-15
Last modified:2023-11-24
Release date:2023-11-29
Identifier:(2~{S})-2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-6-[[(~{E},2~{S})-5-phenyl-2-[[4-[[2-[4,7,10-tris(2-hydroxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]methyl]cyclohexyl]carbonylamino]pent-4-enoyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid
QYF
QYF
Name:(2~{S})-2-[[(2~{S})-6-[[(2~{S})-3-naphthalen-2-yl-2-[[4-[[2-[(11~{Z})-4,7,10-tris(2-hydroxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-11-en-1-yl]ethanoylamino]methyl]cyclohexyl]carbonylamino]propanoyl]amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid
Formula:C49 H69 N9 O16
SMILES:OC(=O)CC[CH](NC(=O)N[CH](CCCCNC(=O)[CH](Cc1ccc2ccccc2c1)NC(=O)[CH]3CC[CH](CC3)CNC(=O)CN4CCN(CCN(CCN(CC(O)=O)C=C4)CC(O)=O)CC(O)=O)C(O)=O)C(O)=O
InChi:InChI=1S/C49H69N9O16/c59-40(28-55-17-19-56(29-42(62)63)21-23-58(31-44(66)67)24-22-57(20-18-55)30-43(64)65)51-27-32-8-12-35(13-9-32)45(68)52-39(26-33-10-11-34-5-1-2-6-36(34)25-33)46(69)50-16-4-3-7-37(47(70)71)53-49(74)54-38(48(72)73)14-15-41(60)61/h1-2,5-6,10-11,17,19,25,32,35,37-39H,3-4,7-9,12-16,18,20-24,26-31H2,(H,50,69)(H,51,59)(H,52,68)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,70,71)(H,72,73)(H2,53,54,74)/b19-17-/t32-,35-,37-,38-,39-/m0/s1
Definition date:2022-11-16
Last modified:2023-11-24
Release date:2023-11-29
Identifier:(2~{S})-2-[[(2~{S})-6-[[(2~{S})-3-naphthalen-2-yl-2-[[4-[[2-[(11~{Z})-4,7,10-tris(2-hydroxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-11-en-1-yl]ethanoylamino]methyl]cyclohexyl]carbonylamino]propanoyl]amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid
R4U
R4U
Name:~{N}4-cyclohexyl-2~{H}-pyrazolo[3,4-d]pyrimidine-4,6-diamine
Formula:C11 H16 N6
SMILES:Nc1nc(NC2CCCCC2)c3c[nH]nc3n1
InChi:InChI=1S/C11H16N6/c12-11-15-9(8-6-13-17-10(8)16-11)14-7-4-2-1-3-5-7/h6-7H,1-5H2,(H4,12,13,14,15,16,17)
Definition date:2022-11-23
Last modified:2023-11-24
Release date:2023-11-29
Identifier:~{N}4-cyclohexyl-2~{H}-pyrazolo[3,4-d]pyrimidine-4,6-diamine
R8F
R8F
Name:(1R,5S)-8-(9H-purin-6-yl)-2-oxa-8-azabicyclo[3.3.1]nona-3,6-diene-4,6-dicarbaldehyde
Formula:C14 H11 N5 O3
SMILES:O=CC1=CO[CH]2C[CH]1C(=CN2c3ncnc4nc[nH]c34)C=O
InChi:InChI=1S/C14H11N5O3/c20-3-8-2-19(11-1-10(8)9(4-21)5-22-11)14-12-13(16-6-15-12)17-7-18-14/h2-7,10-11H,1H2,(H,15,16,17,18)/t10-,11+/m0/s1
Synonyms:(1~{R},5~{S})-8-(7~{H}-purin-6-yl)-2-oxa-8-azabicyclo[3.3.1]nona-3,6-diene-4,6-dicarbaldehyde
Definition date:2022-11-25
Last modified:2023-11-24
Release date:2023-11-29
Identifier:(1~{R},5~{S})-8-(7~{H}-purin-6-yl)-2-oxa-8-azabicyclo[3.3.1]nona-3,6-diene-4,6-dicarbaldehyde
9MF
9MF
Name:methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynyl-amino]-2,6-dimethyl-phenyl]carbamate
Formula:C20 H21 F N2 O2
SMILES:COC(=O)Nc1c(C)cc(cc1C)N(CC#C)Cc2ccc(F)cc2
InChi:InChI=1S/C20H21FN2O2/c1-5-10-23(13-16-6-8-17(21)9-7-16)18-11-14(2)19(15(3)12-18)22-20(24)25-4/h1,6-9,11-12H,10,13H2,2-4H3,(H,22,24)
Synonyms:HN37
Definition date:2023-04-12
Last modified:2023-11-24
Release date:2023-11-29
Identifier:methyl ~{N}-[4-[(4-fluorophenyl)methyl-prop-2-ynyl-amino]-2,6-dimethyl-phenyl]carbamate
T0O
T0O
Name:5-chloro-1H-imidazole
Formula:C3 H3 Cl N2
SMILES:Clc1cnc[NH]1
InChi:InChI=1S/C3H3ClN2/c4-3-1-5-2-6-3/h1-2H,(H,5,6)
Definition date:2023-08-28
Last modified:2023-11-24
Release date:2023-11-29
Identifier:5-chloro-1H-imidazole
T1U
T1U
Name:(1-methyl-1H-benzimidazol-2-yl)methanol
Formula:C9 H10 N2 O
SMILES:OCc1nc2ccccc2n1C
InChi:InChI=1S/C9H10N2O/c1-11-8-5-3-2-4-7(8)10-9(11)6-12/h2-5,12H,6H2,1H3
Definition date:2023-08-28
Last modified:2023-11-24
Release date:2023-11-29
Identifier:(1-methyl-1H-benzimidazol-2-yl)methanol
T2U
T2U
Name:2-chloro-1,3-benzoxazole
Formula:C7 H4 Cl N O
SMILES:Clc1nc2ccccc2o1
InChi:InChI=1S/C7H4ClNO/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H
Definition date:2023-08-28
Last modified:2023-11-24
Release date:2023-11-29
Identifier:2-chloro-1,3-benzoxazole
T4R
T4R
Name:5-iodo-1H-pyrazole
Formula:C3 H3 I N2
SMILES:Ic1ccn[NH]1
InChi:InChI=1S/C3H3IN2/c4-3-1-2-5-6-3/h1-2H,(H,5,6)
Definition date:2023-08-28
Last modified:2023-11-24
Release date:2023-11-29
Identifier:5-iodo-1H-pyrazole
T63
T63
Name:2-phenylpyrimidin-5-ol
Formula:C10 H8 N2 O
SMILES:Oc1cnc(nc1)c1ccccc1
InChi:InChI=1S/C10H8N2O/c13-9-6-11-10(12-7-9)8-4-2-1-3-5-8/h1-7,13H
Definition date:2023-08-28
Last modified:2023-11-24
Release date:2023-11-29
Identifier:2-phenylpyrimidin-5-ol
T6R
T6R
Name:1-ethyl-1H-benzimidazole
Formula:C9 H10 N2
SMILES:CCn1cnc2ccccc21
InChi:InChI=1S/C9H10N2/c1-2-11-7-10-8-5-3-4-6-9(8)11/h3-7H,2H2,1H3
Definition date:2023-08-28
Last modified:2023-11-24
Release date:2023-11-29
Identifier:1-ethyl-1H-benzimidazole
T7B
T7B
Name:(1'S)-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione
Formula:C11 H10 N2 O2
SMILES:O=C1NC(=O)NC21CCc1ccccc12
InChi:InChI=1S/C11H10N2O2/c14-9-11(13-10(15)12-9)6-5-7-3-1-2-4-8(7)11/h1-4H,5-6H2,(H2,12,13,14,15)/t11-/m0/s1
Definition date:2023-08-28
Last modified:2023-11-24
Release date:2023-11-29
Identifier:(1'S)-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione
T7L
T7L
Name:2-phenyl-1,3-thiazole-5-carboxylic acid
Formula:C10 H7 N O2 S
SMILES:O=C(O)c1cnc(s1)c1ccccc1
InChi:InChI=1S/C10H7NO2S/c12-10(13)8-6-11-9(14-8)7-4-2-1-3-5-7/h1-6H,(H,12,13)
Definition date:2023-08-28
Last modified:2023-11-24
Release date:2023-11-29
Identifier:2-phenyl-1,3-thiazole-5-carboxylic acid
T7U
T7U
Name:N-cyclopropyl-2-hydroxybenzamide
Formula:C10 H11 N O2
SMILES:O=C(NC1CC1)c1ccccc1O
InChi:InChI=1S/C10H11NO2/c12-9-4-2-1-3-8(9)10(13)11-7-5-6-7/h1-4,7,12H,5-6H2,(H,11,13)
Definition date:2023-08-28
Last modified:2023-11-24
Release date:2023-11-29
Identifier:N-cyclopropyl-2-hydroxybenzamide
T89
T89
Name:[4-(hydroxymethyl)piperidin-1-yl](phenyl)methanone
Formula:C13 H17 N O2
SMILES:O=C(c1ccccc1)N1CCC(CO)CC1
InChi:InChI=1S/C13H17NO2/c15-10-11-6-8-14(9-7-11)13(16)12-4-2-1-3-5-12/h1-5,11,15H,6-10H2
Definition date:2023-08-28
Last modified:2023-11-24
Release date:2023-11-29
Identifier:[4-(hydroxymethyl)piperidin-1-yl](phenyl)methanone
T8O
T8O
Name:4-[(difluoromethyl)sulfanyl]aniline
Formula:C7 H7 F2 N S
SMILES:FC(F)Sc1ccc(N)cc1
InChi:InChI=1S/C7H7F2NS/c8-7(9)11-6-3-1-5(10)2-4-6/h1-4,7H,10H2
Definition date:2023-08-28
Last modified:2023-11-24
Release date:2023-11-29
Identifier:4-[(difluoromethyl)sulfanyl]aniline
T9F
T9F
Name:4-(4-methoxyphenyl)-1,2,3,6-tetrahydropyridine
Formula:C12 H15 N O
SMILES:COc1ccc(cc1)C1=CCNCC1
InChi:InChI=1S/C12H15NO/c1-14-12-4-2-10(3-5-12)11-6-8-13-9-7-11/h2-6,13H,7-9H2,1H3
Definition date:2023-08-28
Last modified:2023-11-24
Release date:2023-11-29
Identifier:4-(4-methoxyphenyl)-1,2,3,6-tetrahydropyridine
T9X
T9X
Name:5-(propan-2-yl)-3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
Formula:C9 H15 N3 O
SMILES:CC(C)c1nc(no1)C1NCCC1
InChi:InChI=1S/C9H15N3O/c1-6(2)9-11-8(12-13-9)7-4-3-5-10-7/h6-7,10H,3-5H2,1-2H3/t7-/m0/s1
Definition date:2023-08-28
Last modified:2023-11-24
Release date:2023-11-29
Identifier:5-(propan-2-yl)-3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
TE0
TE0
Name:1-(ethanesulfonyl)piperidine-4-carboxylic acid
Formula:C8 H15 N O4 S
SMILES:O=S(=O)(CC)N1CCC(CC1)C(=O)O
InChi:InChI=1S/C8H15NO4S/c1-2-14(12,13)9-5-3-7(4-6-9)8(10)11/h7H,2-6H2,1H3,(H,10,11)
Definition date:2023-08-28
Last modified:2023-11-24
Release date:2023-11-29
Identifier:1-(ethanesulfonyl)piperidine-4-carboxylic acid
SQT
SQT
Name:6-(4-phenylpiperazin-1-yl)pyridine-3-carboximidamide
Formula:C16 H19 N5
SMILES:N=C(N)c1cnc(cc1)N1CCN(CC1)c1ccccc1
InChi:InChI=1S/C16H19N5/c17-16(18)13-6-7-15(19-12-13)21-10-8-20(9-11-21)14-4-2-1-3-5-14/h1-7,12H,8-11H2,(H3,17,18)
Definition date:2023-08-28
Last modified:2023-11-24
Release date:2023-11-29
Identifier:6-(4-phenylpiperazin-1-yl)pyridine-3-carboximidamide

224201

PDB entries from 2024-08-28

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