Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
7OF
7OF
Name:(~{N}~{E})-~{N}-[1-[(6-chloranylpyridin-3-yl)methyl]pyridin-2-ylidene]-2,2,2-tris(fluoranyl)ethanamide
Formula:C13 H9 Cl F3 N3 O
SMILES:FC(F)(F)C(=O)N=C1C=CC=CN1Cc2ccc(Cl)nc2
InChi:InChI=1S/C13H9ClF3N3O/c14-10-5-4-9(7-18-10)8-20-6-2-1-3-11(20)19-12(21)13(15,16)17/h1-7H,8H2/b19-11+
Definition date:2021-08-10
Last modified:2022-01-28
Release date:2022-02-02
Identifier:(~{N}~{E})-~{N}-[1-[(6-chloranylpyridin-3-yl)methyl]pyridin-2-ylidene]-2,2,2-tris(fluoranyl)ethanamide
H93
H93
Name:2-azanyl-9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1-methyl-purin-6-one
Formula:C11 H15 N5 O5
SMILES:CN1C(=Nc2n(cnc2C1=O)[CH]3O[CH](CO)[CH](O)[CH]3O)N
InChi:InChI=1S/C11H15N5O5/c1-15-9(20)5-8(14-11(15)12)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14)/t4-,6-,7-,10-/m1/s1
Definition date:2020-11-30
Last modified:2022-01-28
Release date:2022-02-02
Identifier:2-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1-methyl-purin-6-one
98R
98R
Name:[(2S)-2-[(E)-octadec-10-enoyl]oxy-3-oxidanyl-propyl] octadec-10-enoate
Formula:C39 H72 O5
SMILES:CCCCCCCC=CCCCCCCCCC(=O)OC[CH](CO)OC(=O)CCCCCCCCC=CCCCCCCC
InChi:InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15-18,37,40H,3-14,19-36H2,1-2H3/b17-15?,18-16+/t37-/m0/s1
Definition date:2022-01-11
Last modified:2022-01-28
Release date:2022-02-02
Identifier:[(2~{S})-2-[(~{E})-octadec-10-enoyl]oxy-3-oxidanyl-propyl] octadec-10-enoate
HD3
HD3
Name:2-azanyl-7-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
Formula:C11 H14 N4 O5
SMILES:NC1=Nc2n(ccc2C(=O)N1)[CH]3O[CH](CO)[CH](O)[CH]3O
InChi:InChI=1S/C11H14N4O5/c12-11-13-8-4(9(19)14-11)1-2-15(8)10-7(18)6(17)5(3-16)20-10/h1-2,5-7,10,16-18H,3H2,(H3,12,13,14,19)/t5-,6-,7-,10-/m1/s1
Definition date:2020-12-18
Last modified:2022-01-28
Release date:2022-02-02
Identifier:2-azanyl-7-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-3~{H}-pyrrolo[2,3-d]pyrimidin-4-one
HD9
HD9
Name:(2R,3R,4S,5R)-2-(2-azanyl-6-methoxy-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Formula:C11 H15 N5 O5
SMILES:COc1nc(N)nc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
InChi:InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7-,10-/m1/s1
Definition date:2020-12-18
Last modified:2022-01-28
Release date:2022-02-02
Identifier:(2~{R},3~{R},4~{S},5~{R})-2-(2-azanyl-6-methoxy-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
9IM
9IM
Name:1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1H-indole-6-carboxamide
Formula:C25 H19 Cl F4 N2 O2
SMILES:Fc1cc(F)cc(F)c1CNC(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)C2(C)C
InChi:InChI=1S/C25H19ClF4N2O2/c1-25(2)17-7-6-13(23(33)31-11-15-20(29)9-14(27)10-21(15)30)8-22(17)32(24(25)34)12-16-18(26)4-3-5-19(16)28/h3-10H,11-12H2,1-2H3,(H,31,33)
Definition date:2021-10-18
Last modified:2022-01-28
Release date:2022-02-02
Identifier:1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1H-indole-6-carboxamide
ULZ
ULZ
Name:4-[4-[2-(5-bromanyl-1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine
Formula:C18 H19 Br N4 O
SMILES:Brc1ccc2[nH]cc(CCc3ccnc(n3)N4CCOCC4)c2c1
InChi:InChI=1S/C18H19BrN4O/c19-14-2-4-17-16(11-14)13(12-21-17)1-3-15-5-6-20-18(22-15)23-7-9-24-10-8-23/h2,4-6,11-12,21H,1,3,7-10H2
Definition date:2021-03-02
Last modified:2022-01-28
Release date:2022-02-02
Identifier:4-[4-[2-(5-bromanyl-1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine
UMT
UMT
Name:4-[4-[2-(1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine
Formula:C18 H20 N4 O
SMILES:C1CN(CCO1)c2nccc(CCc3c[nH]c4ccccc34)n2
InChi:InChI=1S/C18H20N4O/c1-2-4-17-16(3-1)14(13-20-17)5-6-15-7-8-19-18(21-15)22-9-11-23-12-10-22/h1-4,7-8,13,20H,5-6,9-12H2
Definition date:2021-03-02
Last modified:2022-01-28
Release date:2022-02-02
Identifier:4-[4-[2-(1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine
UMZ
UMZ
Name:3-(2-pyrimidin-4-ylethyl)-1~{H}-indole
Formula:C14 H13 N3
SMILES:C(Cc1c[nH]c2ccccc12)c3ccncn3
InChi:InChI=1S/C14H13N3/c1-2-4-14-13(3-1)11(9-16-14)5-6-12-7-8-15-10-17-12/h1-4,7-10,16H,5-6H2
Definition date:2021-03-02
Last modified:2022-01-28
Release date:2022-02-02
Identifier:3-(2-pyrimidin-4-ylethyl)-1~{H}-indole
HOR
HOR
Name:4-[[(1R,2R)-2-[(3R)-3-azanylpiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-3-chloranyl-benzenecarbonitrile
Formula:C21 H22 Cl N3 O
SMILES:N[CH]1CCCN(C1)[CH]2Cc3ccccc3[CH]2Oc4ccc(cc4Cl)C#N
InChi:InChI=1S/C21H22ClN3O/c22-18-10-14(12-23)7-8-20(18)26-21-17-6-2-1-4-15(17)11-19(21)25-9-3-5-16(24)13-25/h1-2,4,6-8,10,16,19,21H,3,5,9,11,13,24H2/t16-,19-,21-/m1/s1
Synonyms:SAR7334
Definition date:2021-01-25
Last modified:2022-01-28
Release date:2022-02-02
Identifier:4-[[(1~{R},2~{R})-2-[(3~{R})-3-azanylpiperidin-1-yl]-2,3-dihydro-1~{H}-inden-1-yl]oxy]-3-chloranyl-benzenecarbonitrile
HR3
HR3
Name:5-((4-methoxybenzyl)amino)pyridine-2,4-dicarboxylic acid
Formula:C15 H14 N2 O5
SMILES:COc1ccc(CNc2cnc(cc2C(O)=O)C(O)=O)cc1
InChi:InChI=1S/C15H14N2O5/c1-22-10-4-2-9(3-5-10)7-16-13-8-17-12(15(20)21)6-11(13)14(18)19/h2-6,8,16H,7H2,1H3,(H,18,19)(H,20,21)
Definition date:2021-01-29
Last modified:2022-01-28
Release date:2022-02-02
Identifier:5-[(4-methoxyphenyl)methylamino]pyridine-2,4-dicarboxylic acid
HR9
HR9
Name:5-(4-phenylbutylamino)pyridine-2,4-dicarboxylic acid
Formula:C17 H18 N2 O4
SMILES:OC(=O)c1cc(C(O)=O)c(NCCCCc2ccccc2)cn1
InChi:InChI=1S/C17H18N2O4/c20-16(21)13-10-14(17(22)23)19-11-15(13)18-9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,10-11,18H,4-5,8-9H2,(H,20,21)(H,22,23)
Definition date:2021-01-29
Last modified:2022-01-28
Release date:2022-02-02
Identifier:5-(4-phenylbutylamino)pyridine-2,4-dicarboxylic acid
HRF
HRF
Name:5-(benzylamino)pyridine-2,4-dicarboxylic acid
Formula:C14 H12 N2 O4
SMILES:OC(=O)c1cc(C(O)=O)c(NCc2ccccc2)cn1
InChi:InChI=1S/C14H12N2O4/c17-13(18)10-6-11(14(19)20)16-8-12(10)15-7-9-4-2-1-3-5-9/h1-6,8,15H,7H2,(H,17,18)(H,19,20)
Definition date:2021-01-29
Last modified:2022-01-28
Release date:2022-02-02
Identifier:5-[(phenylmethyl)amino]pyridine-2,4-dicarboxylic acid
HRL
HRL
Name:5-((2-methoxybenzyl)amino)pyridine-2,4-dicarboxylic acid
Formula:C15 H14 N2 O5
SMILES:COc1ccccc1CNc2cnc(cc2C(O)=O)C(O)=O
InChi:InChI=1S/C15H14N2O5/c1-22-13-5-3-2-4-9(13)7-16-12-8-17-11(15(20)21)6-10(12)14(18)19/h2-6,8,16H,7H2,1H3,(H,18,19)(H,20,21)
Definition date:2021-01-29
Last modified:2022-01-28
Release date:2022-02-02
Identifier:5-[(2-methoxyphenyl)methylamino]pyridine-2,4-dicarboxylic acid
HRR
HRR
Name:5-((2-cyclopropylbenzyl)amino)pyridine-2,4-dicarboxylic acid
Formula:C17 H16 N2 O4
SMILES:OC(=O)c1cc(C(O)=O)c(NCc2ccccc2C3CC3)cn1
InChi:InChI=1S/C17H16N2O4/c20-16(21)13-7-14(17(22)23)19-9-15(13)18-8-11-3-1-2-4-12(11)10-5-6-10/h1-4,7,9-10,18H,5-6,8H2,(H,20,21)(H,22,23)
Definition date:2021-01-29
Last modified:2022-01-28
Release date:2022-02-02
Identifier:5-[(2-cyclopropylphenyl)methylamino]pyridine-2,4-dicarboxylic acid
VEE
VEE
Name:(1R,2S,3R,4S,5R,6R)-5-(8-azidooctylamino)-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
Formula:C15 H30 N4 O4
SMILES:OC[CH]1[CH](O)[CH](O)[CH](O)C[CH]1NCCCCCCCCN=[N+]=[N-]
InChi:InChI=1S/C15H30N4O4/c16-19-18-8-6-4-2-1-3-5-7-17-12-9-13(21)15(23)14(22)11(12)10-20/h11-15,17,20-23H,1-10H2/t11-,12-,13+,14+,15+/m0/s1
Synonyms:N-alkyl mannocyclophellitol aziridine
Definition date:2021-05-11
Last modified:2022-01-28
Release date:2022-02-02
Identifier:(1~{R},2~{R},3~{R},4~{R},5~{S})-5-(8-azidooctylamino)-4-(hydroxymethyl)cyclohexane-1,2,3-triol
08G
08G
Name:1-[4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-1-phenylethyl]urea
Formula:C16 H17 N5 O2
SMILES:C[CH](NC(=O)Nc1cc2[nH]ncc2c(CO)n1)c3ccccc3
InChi:InChI=1S/C16H17N5O2/c1-10(11-5-3-2-4-6-11)18-16(23)20-15-7-13-12(8-17-21-13)14(9-22)19-15/h2-8,10,22H,9H2,1H3,(H,17,21)(H2,18,19,20,23)/t10-/m0/s1
Definition date:2021-06-01
Last modified:2022-01-28
Release date:2022-02-02
Identifier:1-[4-(hydroxymethyl)-1~{H}-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1~{S})-1-phenylethyl]urea
VKH
VKH
Name:(1~{R},2~{R},3~{S},4~{R},5~{R},6~{R})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol
Formula:C7 H16 N O4
SMILES:[NH3+][CH]1C[CH](O)[CH](O)[CH](O)[CH]1CO
InChi:InChI=1S/C7H15NO4/c8-4-1-5(10)7(12)6(11)3(4)2-9/h3-7,9-12H,1-2,8H2/p+1/t3-,4-,5+,6+,7+/m0/s1
Definition date:2021-05-25
Last modified:2022-01-28
Release date:2022-02-02
Identifier:[(1~{S},2~{R},3~{R},4~{R},5~{R})-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)cyclohexyl]azanium
VKN
VKN
Name:(1R,2S,4S,5R)-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol
Formula:C7 H14 O6
SMILES:OC[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C7H14O6/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h2-13H,1H2/t2-,3-,4-,5+,6+,7+/m1/s1
Definition date:2021-05-25
Last modified:2022-01-28
Release date:2022-02-02
Identifier:(1~{R},2~{S},4~{S},5~{R})-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol
W99
W99
Name:[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
Formula:C18 H21 N3 O3 S
SMILES:C[CH]1C[CH](C)CN(C1)C(=O)c2csc(Nc3ccc4OCOc4c3)n2
InChi:InChI=1S/C18H21N3O3S/c1-11-5-12(2)8-21(7-11)17(22)14-9-25-18(20-14)19-13-3-4-15-16(6-13)24-10-23-15/h3-4,6,9,11-12H,5,7-8,10H2,1-2H3,(H,19,20)/t11-,12+
Definition date:2021-01-25
Last modified:2022-01-28
Release date:2022-02-02
Identifier:[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-[(3~{R},5~{S})-3,5-dimethylpiperidin-1-yl]methanone
WYV
WYV
Name:myristoyl coenzyme A
Formula:C35 H62 N7 O17 P3 S
SMILES:n1c(c2c(nc1)n(cn2)C3C(C(C(COP(OP(OCC(C)(C)C(C(=O)NCCC(NCCSC(CCCCCCCCCCCCC)=O)=O)O)(=O)O)(O)=O)O3)OP(O)(O)=O)O)N
InChi:InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30?,34-/m1/s1
Synonyms:~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S})-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] tetradecanethioate
Definition date:2020-11-17
Last modified:2022-01-28
Release date:2022-02-02
Identifier:S-{(3R,5R)-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} tetradecanethioate (non-preferred name)
YG1
YG1
Name:N-{(11S)-2-[2-(5-hydroxypent-1-yn-1-yl)phenyl]-4H,10H-pyrazolo[5,1-c][1,4]benzoxazepin-7-yl}acetamide
Formula:C24 H23 N3 O3
SMILES:CC(=O)Nc1ccc2Cn3nc(cc3COc2c1)c1ccccc1C#CCCCO
InChi:InChI=1S/C24H23N3O3/c1-17(29)25-20-11-10-19-15-27-21(16-30-24(19)13-20)14-23(26-27)22-9-5-4-8-18(22)7-3-2-6-12-28/h4-5,8-11,13-14,28H,2,6,12,15-16H2,1H3,(H,25,29)
Definition date:2021-03-01
Last modified:2022-01-21
Release date:2022-01-26
Identifier:N-{(11S)-2-[2-(5-hydroxypent-1-yn-1-yl)phenyl]-4H,10H-pyrazolo[5,1-c][1,4]benzoxazepin-7-yl}acetamide
ZF1
ZF1
Name:7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one
Formula:C15 H10 O4
SMILES:O=C1c3c(OC=C1c2ccc(O)cc2)cc(O)cc3
InChi:InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
Definition date:2012-12-18
Last modified:2022-01-21
Release date:2022-01-26
Identifier:7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one
XUM
XUM
Name:diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)sulfonyl](2-methylpropyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
Formula:C33 H47 N2 O13 P S
SMILES:C(Cc1ccc(OCP(OCC)(OCC)=O)cc1)(NC(OC2COC3C2CCO3)=O)C(CN(CC(C)C)S(c4cc5c(cc4)OCO5)(=O)=O)O
InChi:InChI=1S/C33H47N2O13PS/c1-5-46-49(38,47-6-2)21-45-24-9-7-23(8-10-24)15-27(34-33(37)48-31-19-42-32-26(31)13-14-41-32)28(36)18-35(17-22(3)4)50(39,40)25-11-12-29-30(16-25)44-20-43-29/h7-12,16,22,26-28,31-32,36H,5-6,13-15,17-21H2,1-4H3,(H,34,37)/t26-,27-,28+,31-,32+/m0/s1
Definition date:2021-01-14
Last modified:2022-01-21
Release date:2022-01-26
Identifier:diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)sulfonyl](2-methylpropyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
XUP
XUP
Name:diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-methylpropyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
Formula:C33 H46 N3 O11 P S2
SMILES:C(Cc1ccc(OCP(OCC)(OCC)=O)cc1)(NC(OC2COC3C2CCO3)=O)C(CN(CC(C)C)S(c4cc5c(cc4)ncs5)(=O)=O)O
InChi:InChI=1S/C33H46N3O11PS2/c1-5-45-48(39,46-6-2)21-44-24-9-7-23(8-10-24)15-28(35-33(38)47-30-19-43-32-26(30)13-14-42-32)29(37)18-36(17-22(3)4)50(40,41)25-11-12-27-31(16-25)49-20-34-27/h7-12,16,20,22,26,28-30,32,37H,5-6,13-15,17-19,21H2,1-4H3,(H,35,38)/t26-,28-,29+,30-,32+/m0/s1
Definition date:2021-01-14
Last modified:2022-01-21
Release date:2022-01-26
Identifier:diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-methylpropyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate

222926

PDB entries from 2024-07-24

PDB statisticsPDBj update infoContact PDBjnumon