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IJL
IJL
Name:4-iodanylbenzamide
Formula:C7 H6 I N O
SMILES:NC(=O)c1ccc(I)cc1
InChi:InChI=1S/C7H6INO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)
Definition date:2022-03-22
Last modified:2022-11-18
Release date:2022-11-23
Identifier:4-iodanylbenzamide
IJO
IJO
Name:4-bromanyl-2-methoxy-pyridine
Formula:C6 H6 Br N O
SMILES:COc1cc(Br)ccn1
InChi:InChI=1S/C6H6BrNO/c1-9-6-4-5(7)2-3-8-6/h2-4H,1H3
Definition date:2022-03-22
Last modified:2022-11-18
Release date:2022-11-23
Identifier:4-bromanyl-2-methoxy-pyridine
IJR
IJR
Name:(2~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)propanamide
Formula:C8 H11 Br N2 O2
SMILES:C[CH](NC(C)=O)C(=O)NCC#CBr
InChi:InChI=1S/C8H11BrN2O2/c1-6(11-7(2)12)8(13)10-5-3-4-9/h6H,5H2,1-2H3,(H,10,13)(H,11,12)/t6-/m0/s1
Definition date:2022-03-22
Last modified:2022-11-18
Release date:2022-11-23
Identifier:(2~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)propanamide
IJU
IJU
Name:4-bromanyl-2-(methoxymethyl)pyridine
Formula:C7 H8 Br N O
SMILES:COCc1cc(Br)ccn1
InChi:InChI=1S/C7H8BrNO/c1-10-5-7-4-6(8)2-3-9-7/h2-4H,5H2,1H3
Definition date:2022-03-22
Last modified:2022-11-18
Release date:2022-11-23
Identifier:4-bromanyl-2-(methoxymethyl)pyridine
IJX
IJX
Name:~{N}-(4-bromophenyl)ethanamide
Formula:C8 H8 Br N O
SMILES:CC(=O)Nc1ccc(Br)cc1
InChi:InChI=1S/C8H8BrNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)
Definition date:2022-03-22
Last modified:2022-11-18
Release date:2022-11-23
Identifier:~{N}-(4-bromophenyl)ethanamide
IK3
IK3
Name:(2~{S})-2-acetamido-3-(4-hydroxyphenyl)-~{N}-prop-2-enyl-propanamide
Formula:C14 H18 N2 O3
SMILES:CC(=O)N[CH](Cc1ccc(O)cc1)C(=O)NCC=C
InChi:InChI=1S/C14H18N2O3/c1-3-8-15-14(19)13(16-10(2)17)9-11-4-6-12(18)7-5-11/h3-7,13,18H,1,8-9H2,2H3,(H,15,19)(H,16,17)/t13-/m0/s1
Definition date:2022-03-22
Last modified:2022-11-18
Release date:2022-11-23
Identifier:(2~{S})-2-acetamido-3-(4-hydroxyphenyl)-~{N}-prop-2-enyl-propanamide
IS0
IS0
Name:4-bromanyl-1,2-dimethoxy-benzene
Formula:C8 H9 Br O2
SMILES:COc1ccc(Br)cc1OC
InChi:InChI=1S/C8H9BrO2/c1-10-7-4-3-6(9)5-8(7)11-2/h3-5H,1-2H3
Definition date:2022-04-11
Last modified:2022-11-18
Release date:2022-11-23
Identifier:4-bromanyl-1,2-dimethoxy-benzene
IS6
IS6
Name:(2R)-N-(3-bromanylprop-2-ynyl)-1-ethanoyl-pyrrolidine-2-carboxamide
Formula:C10 H13 Br N2 O2
SMILES:CC(=O)N1CCC[CH]1C(=O)NCC#CBr
InChi:InChI=1S/C10H13BrN2O2/c1-8(14)13-7-2-4-9(13)10(15)12-6-3-5-11/h9H,2,4,6-7H2,1H3,(H,12,15)/t9-/m1/s1
Definition date:2022-04-12
Last modified:2022-11-18
Release date:2022-11-23
Identifier:(2~{R})-~{N}-(3-bromanylprop-2-ynyl)-1-ethanoyl-pyrrolidine-2-carboxamide
ISK
ISK
Name:2-acetamido-N-(3-bromanylprop-2-ynyl)ethanamide
Formula:C7 H9 Br N2 O2
SMILES:CC(=O)NCC(=O)NCC#CBr
InChi:InChI=1S/C7H9BrN2O2/c1-6(11)10-5-7(12)9-4-2-3-8/h4-5H2,1H3,(H,9,12)(H,10,11)
Definition date:2022-04-11
Last modified:2022-11-18
Release date:2022-11-23
Identifier:2-acetamido-~{N}-(3-bromanylprop-2-ynyl)ethanamide
IT4
IT4
Name:4-bromanyl-2-oxidanyl-benzoic acid
Formula:C7 H5 Br O3
SMILES:OC(=O)c1ccc(Br)cc1O
InChi:InChI=1S/C7H5BrO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)
Definition date:2022-04-11
Last modified:2022-11-18
Release date:2022-11-23
Identifier:4-bromanyl-2-oxidanyl-benzoic acid
IT8
IT8
Name:(2R)-2-acetamido-N-(3-bromanylprop-2-ynyl)-3-methyl-butanamide
Formula:C10 H15 Br N2 O2
SMILES:CC(C)[CH](NC(C)=O)C(=O)NCC#CBr
InChi:InChI=1S/C10H15BrN2O2/c1-7(2)9(13-8(3)14)10(15)12-6-4-5-11/h7,9H,6H2,1-3H3,(H,12,15)(H,13,14)/t9-/m1/s1
Definition date:2022-04-12
Last modified:2022-11-18
Release date:2022-11-23
Identifier:(2~{R})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)-3-methyl-butanamide
IV1
IV1
Name:(1R,3S,5Z)-5-[(E)-3-[3,5-bis(6-methyl-6-oxidanyl-heptyl)phenyl]prop-2-enylidene]-4-methylidene-cyclohexane-1,3-diol
Formula:C32 H50 O4
SMILES:CC(C)(O)CCCCCc1cc(CCCCCC(C)(C)O)cc(C=CC=C2C[CH](O)C[CH](O)C2=C)c1
InChi:InChI=1S/C32H50O4/c1-24-28(22-29(33)23-30(24)34)16-12-15-27-20-25(13-8-6-10-17-31(2,3)35)19-26(21-27)14-9-7-11-18-32(4,5)36/h12,15-16,19-21,29-30,33-36H,1,6-11,13-14,17-18,22-23H2,2-5H3/b15-12+,28-16-/t29-,30+/m1/s1
Definition date:2022-04-13
Last modified:2022-11-18
Release date:2022-11-23
Identifier:(1~{R},3~{S},5~{Z})-5-[(~{E})-3-[3,5-bis(6-methyl-6-oxidanyl-heptyl)phenyl]prop-2-enylidene]-4-methylidene-cyclohexane-1,3-diol
IV5
IV5
Name:(1R,3S,5Z)-4-methylidene-5-[(E)-9-methyl-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]-9-oxidanyl-dec-2-enylidene]cyclohexane-1,3-diol
Formula:C32 H50 O4
SMILES:CC(C)(O)CCCCCc1cccc(c1)C(CCCCCC(C)(C)O)=CC=C2C[CH](O)C[CH](O)C2=C
InChi:InChI=1S/C32H50O4/c1-24-27(22-29(33)23-30(24)34)18-17-26(15-9-7-11-20-32(4,5)36)28-16-12-14-25(21-28)13-8-6-10-19-31(2,3)35/h12,14,16-18,21,29-30,33-36H,1,6-11,13,15,19-20,22-23H2,2-5H3/b26-17+,27-18-/t29-,30+/m1/s1
Definition date:2022-04-13
Last modified:2022-11-18
Release date:2022-11-23
Identifier:(1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-9-methyl-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]-9-oxidanyl-dec-2-enylidene]cyclohexane-1,3-diol
TTU
TTU
Name:[(1'R)-1'-(4-{[(3S)-1-ethylpyrrolidin-3-yl]oxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
Formula:C30 H32 N2 O3
SMILES:CCN1CCC(C1)Oc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
InChi:InChI=1S/C30H32N2O3/c1-2-31-17-14-26(20-31)35-25-11-8-21(9-12-25)28-27-13-10-24(33)18-23(27)19-30(15-16-30)32(28)29(34)22-6-4-3-5-7-22/h3-13,18,26,28,33H,2,14-17,19-20H2,1H3/t26-,28+/m0/s1
Definition date:2022-07-28
Last modified:2022-11-11
Release date:2022-11-16
Identifier:[(1'R)-1'-(4-{[(3S)-1-ethylpyrrolidin-3-yl]oxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
UB6
UB6
Name:(5P)-5-[4-methyl-6-(2-methylpropyl)pyridin-3-yl]-4-oxo-N-[(1R,2S)-2-propanamidocyclopentyl]-4,5-dihydro-3H-1-thia-3,5,8-triazaacenaphthylene-2-carboxamide
Formula:C27 H32 N6 O3 S
SMILES:CCC(=O)NC1CCCC1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1cnc(CC(C)C)cc1C
InChi:InChI=1S/C27H32N6O3S/c1-5-21(34)30-17-7-6-8-18(17)31-25(35)24-23-22-19(9-10-28-26(22)37-24)33(27(36)32-23)20-13-29-16(11-14(2)3)12-15(20)4/h9-10,12-14,17-18H,5-8,11H2,1-4H3,(H,30,34)(H,31,35)(H,32,36)/t17-,18+/m0/s1
Definition date:2022-08-16
Last modified:2022-11-11
Release date:2022-11-16
Identifier:(5P)-5-[4-methyl-6-(2-methylpropyl)pyridin-3-yl]-4-oxo-N-[(1R,2S)-2-propanamidocyclopentyl]-4,5-dihydro-3H-1-thia-3,5,8-triazaacenaphthylene-2-carboxamide
VZN
VZN
Name:{6-[(3-hydroxy-2-methylphenoxy)methyl]pyridin-2-yl}methyl nitrate
Formula:C14 H14 N2 O5
SMILES:Oc1cccc(OCc2cccc(CO[N+]([O-])=O)n2)c1C
InChi:InChI=1S/C14H14N2O5/c1-10-13(17)6-3-7-14(10)20-8-11-4-2-5-12(15-11)9-21-16(18)19/h2-7,17H,8-9H2,1H3
Definition date:2022-09-24
Last modified:2022-11-11
Release date:2022-11-16
Identifier:{6-[(3-hydroxy-2-methylphenoxy)methyl]pyridin-2-yl}methyl nitrate
TZI
TZI
Name:[(1'R)-1'-(4-{[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]methoxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
Formula:C32 H35 F N2 O3
SMILES:FCCCN1CCC(C1)COc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1
InChi:InChI=1S/C32H35FN2O3/c33-16-4-17-34-18-13-23(21-34)22-38-28-10-7-24(8-11-28)30-29-12-9-27(36)19-26(29)20-32(14-15-32)35(30)31(37)25-5-2-1-3-6-25/h1-3,5-12,19,23,30,36H,4,13-18,20-22H2/t23-,30-/m1/s1
Definition date:2022-07-29
Last modified:2022-11-11
Release date:2022-11-16
Identifier:[(1'R)-1'-(4-{[(3R)-1-(3-fluoropropyl)pyrrolidin-3-yl]methoxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
JKC
JKC
Name:(2S)-2-azanyl-5-(phenylmethoxycarbonylamino)pentanoic acid
Formula:C13 H18 N2 O4
SMILES:N[CH](CCCNC(=O)OCc1ccccc1)C(O)=O
InChi:InChI=1S/C13H18N2O4/c14-11(12(16)17)7-4-8-15-13(18)19-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,14H2,(H,15,18)(H,16,17)/t11-/m0/s1
Definition date:2022-08-18
Last modified:2022-11-11
Release date:2022-11-16
Identifier:(2~{S})-2-azanyl-5-(phenylmethoxycarbonylamino)pentanoic acid
JKU
JKU
Name:(2S)-2-[[(2S)-2-[2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid
Formula:C31 H33 N9 O8
SMILES:NC1=Nc2nc(cnc2C(=O)N1)C(=O)NCC(=O)N[CH](Cc3ccccc3)C(=O)N[CH](CCCNC(=O)OCc4ccccc4)C(O)=O
InChi:InChI=1S/C31H33N9O8/c32-30-39-25-24(28(44)40-30)34-15-22(37-25)26(42)35-16-23(41)36-21(14-18-8-3-1-4-9-18)27(43)38-20(29(45)46)12-7-13-33-31(47)48-17-19-10-5-2-6-11-19/h1-6,8-11,15,20-21H,7,12-14,16-17H2,(H,33,47)(H,35,42)(H,36,41)(H,38,43)(H,45,46)(H3,32,37,39,40,44)/t20-,21-/m0/s1
Definition date:2022-08-18
Last modified:2022-11-11
Release date:2022-11-16
Identifier:(2~{S})-2-[[(2~{S})-2-[2-[(2-azanyl-4-oxidanylidene-3~{H}-pteridin-7-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid
82Z
82Z
Name:[(5S,6E,8S,9S,12R,13E,15E)-21-chloranyl-12,20-dimethoxy-6,8,16-trimethyl-5-oxidanyl-3,11-bis(oxidanylidene)-2-azabicyclo[16.3.1]docosa-1(21),6,13,15,18(22),19-hexaen-9-yl] carbamate
Formula:C27 H35 Cl N2 O7
SMILES:CO[CH]1C=CC=C(C)Cc2cc(NC(=O)C[CH](O)C(=C[CH](C)[CH](CC1=O)OC(N)=O)C)c(Cl)c(OC)c2
InChi:InChI=1S/C27H35ClN2O7/c1-15-7-6-8-22(35-4)21(32)13-23(37-27(29)34)17(3)10-16(2)20(31)14-25(33)30-19-11-18(9-15)12-24(36-5)26(19)28/h6-8,10-12,17,20,22-23,31H,9,13-14H2,1-5H3,(H2,29,34)(H,30,33)/b8-6?,15-7+,16-10+/t17-,20-,22+,23-/m0/s1
Definition date:2021-11-18
Last modified:2022-11-11
Release date:2022-11-16
Identifier:[(5~{S},6~{E},8~{S},9~{S},12~{R},13~{E},15~{E})-21-chloranyl-12,20-dimethoxy-6,8,16-trimethyl-5-oxidanyl-3,11-bis(oxidanylidene)-2-azabicyclo[16.3.1]docosa-1(21),6,13,15,18(22),19-hexaen-9-yl] carbamate
K4C
K4C
Name:ethyl 5-propyl-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
Formula:C16 H17 N5 O2
SMILES:CCCc1nc2ncnn2c(c3ccncc3)c1C(=O)OCC
InChi:InChI=1S/C16H17N5O2/c1-3-5-12-13(15(22)23-4-2)14(11-6-8-17-9-7-11)21-16(20-12)18-10-19-21/h6-10H,3-5H2,1-2H3
Definition date:2022-05-19
Last modified:2022-11-11
Release date:2022-11-16
Identifier:ethyl 5-propyl-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
83Z
83Z
Name:(5~{S},6~{E},8~{S},9~{S},12~{R},15~{E})-21-chloranyl-12,20-dimethoxy-6,8,16-trimethyl-5,9-bis(oxidanyl)-2-azabicyclo[16.3.1]docosa-1(21),6,15,18(22),19-pentaene-3,11-dione
Formula:C26 H34 Cl N O6
SMILES:CO[CH]1C=CC=C(C)Cc2cc(NC(=O)C[CH](O)C(=C[CH](C)[CH](O)CC1=O)C)c(Cl)c(OC)c2
InChi:InChI=1S/C26H34ClNO6/c1-15-7-6-8-23(33-4)22(31)13-20(29)16(2)10-17(3)21(30)14-25(32)28-19-11-18(9-15)12-24(34-5)26(19)27/h6-8,10-12,16,20-21,23,29-30H,9,13-14H2,1-5H3,(H,28,32)/b8-6?,15-7+,17-10+/t16-,20-,21-,23+/m0/s1
Definition date:2021-11-22
Last modified:2022-11-11
Release date:2022-11-16
Identifier:(5~{S},6~{E},8~{S},9~{S},12~{R},13~{E},15~{E})-21-chloranyl-12,20-dimethoxy-6,8,16-trimethyl-5,9-bis(oxidanyl)-2-azabicyclo[16.3.1]docosa-1(21),6,13,15,18(22),19-hexaene-3,11-dione
K4O
K4O
Name:~{N}-[(2-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
Formula:C13 H12 F N5
SMILES:Cc1cc(NCc2ccccc2F)n3ncnc3n1
InChi:InChI=1S/C13H12FN5/c1-9-6-12(19-13(18-9)16-8-17-19)15-7-10-4-2-3-5-11(10)14/h2-6,8,15H,7H2,1H3
Definition date:2022-05-19
Last modified:2022-11-11
Release date:2022-11-16
Identifier:~{N}-[(2-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
K4X
K4X
Name:2-[2-[[(6~{S})-3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]ethanoylamino]ethanoic acid
Formula:C16 H16 F3 N3 O3 S
SMILES:C[CH]1CCc2nc(SCC(=O)NCC(O)=O)c(C#N)c(c2C1)C(F)(F)F
InChi:InChI=1S/C16H16F3N3O3S/c1-8-2-3-11-9(4-8)14(16(17,18)19)10(5-20)15(22-11)26-7-12(23)21-6-13(24)25/h8H,2-4,6-7H2,1H3,(H,21,23)(H,24,25)/t8-/m0/s1
Definition date:2022-05-19
Last modified:2022-11-11
Release date:2022-11-16
Identifier:2-[2-[[(6~{S})-3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]ethanoylamino]ethanoic acid
84E
84E
Name:[(2S,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-2-(trifluoromethylsulfanyl)oxolan-2-yl]methyl dihydrogen phosphate
Formula:C11 H14 F3 N2 O8 P S
SMILES:CC1=CN([CH]2C[CH](O)[C](CO[P](O)(O)=O)(O2)SC(F)(F)F)C(=O)NC1=O
InChi:InChI=1S/C11H14F3N2O8PS/c1-5-3-16(9(19)15-8(5)18)7-2-6(17)10(24-7,26-11(12,13)14)4-23-25(20,21)22/h3,6-7,17H,2,4H2,1H3,(H,15,18,19)(H2,20,21,22)/t6-,7+,10-/m0/s1
Definition date:2021-11-24
Last modified:2022-11-11
Release date:2022-11-16
Identifier:[(2~{S},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-2-(trifluoromethylsulfanyl)oxolan-2-yl]methyl dihydrogen phosphate

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数据于2024-09-11公开中

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