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
O5Y
O5Y
Name:2-[5-bromo-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide
Formula:C27 H29 Br N4 O4
SMILES:CCC(N5CC(NC(=O)Cn3cc(C(=O)N1Cc2c(CC1)c(ccc2)OC)c4cc(Br)ccc34)C5)=O
InChi:InChI=1S/C27H29BrN4O4/c1-3-26(34)32-13-19(14-32)29-25(33)16-31-15-22(21-11-18(28)7-8-23(21)31)27(35)30-10-9-20-17(12-30)5-4-6-24(20)36-2/h4-8,11,15,19H,3,9-10,12-14,16H2,1-2H3,(H,29,33)
Definition date:2019-06-12
Last modified:2024-09-27
Release date:2019-08-28
Identifier:2-[5-bromo-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide
PTD
PTD
Name:PENTANEDIAL
Formula:C5 H8 O2
SMILES:O=CCCCC=O
InChi:InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2
Definition date:2000-07-12
Last modified:2024-09-27
Identifier:pentanedial
YB4
YB4
Name:~{N}-(2,6-diethylphenyl)-2-[[4-(4-methylpiperazin-1-yl)-2-(propanoylamino)phenyl]amino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
Formula:C35 H42 N8 O2
SMILES:CCC(=O)Nc1cc(ccc1Nc2ncc3CCc4n(ccc4C(=O)Nc5c(CC)cccc5CC)c3n2)N6CCN(C)CC6
InChi:InChI=1S/C35H42N8O2/c1-5-23-9-8-10-24(6-2)32(23)39-34(45)27-15-16-43-30(27)14-11-25-22-36-35(40-33(25)43)38-28-13-12-26(21-29(28)37-31(44)7-3)42-19-17-41(4)18-20-42/h8-10,12-13,15-16,21-22H,5-7,11,14,17-20H2,1-4H3,(H,37,44)(H,39,45)(H,36,38,40)
Definition date:2021-02-15
Last modified:2024-09-27
Release date:2022-02-16
Identifier:~{N}-(2,6-diethylphenyl)-2-[[4-(4-methylpiperazin-1-yl)-2-(propanoylamino)phenyl]amino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
XXY
XXY
Name:2-[(1R,2R)-1-amino-2-hydroxypropyl]-1-(carboxymethyl)-4-(1H-imidazol-5-ylmethyl)-1H-imidazol-5-olate
Formula:C12 H16 N5 O4
SMILES:[O-]c1c(nc(n1CC(=O)O)C(N)C(O)C)Cc2cncn2
InChi:InChI=1S/C12H17N5O4/c1-6(18)10(13)11-16-8(2-7-3-14-5-15-7)12(21)17(11)4-9(19)20/h3,5-6,10,18,21H,2,4,13H2,1H3,(H,14,15)(H,19,20)/p-1/t6-,10+/m1/s1
Synonyms:CHROMOPHORE THR-HIS-GLY
Definition date:2006-02-10
Last modified:2024-09-27
Identifier:2-[(1R,2R)-1-amino-2-hydroxypropyl]-1-(carboxymethyl)-4-(1H-imidazol-5-ylmethyl)-1H-imidazol-5-olate
NQU
NQU
Name:2-chloranyl-N-[[1-[1-(4-chloranylphenoxy)cyclohexyl]carbonylpiperidin-4-yl]methyl]ethanamide
Formula:C21 H28 Cl2 N2 O3
SMILES:ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCCCC2)Oc3ccc(Cl)cc3
InChi:InChI=1S/C21H28Cl2N2O3/c22-14-19(26)24-15-16-8-12-25(13-9-16)20(27)21(10-2-1-3-11-21)28-18-6-4-17(23)5-7-18/h4-7,16H,1-3,8-15H2,(H,24,26)
Definition date:2022-08-17
Last modified:2024-09-27
Release date:2023-09-20
Identifier:2-chloranyl-~{N}-[[1-[1-(4-chloranylphenoxy)cyclohexyl]carbonylpiperidin-4-yl]methyl]ethanamide
T1O
T1O
Name:5-[(3aS,4R,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-(2-oxopropyl)pentanamide
Formula:C13 H21 N3 O3 S
SMILES:O=C2NC1C(SCC1N2)CCCCC(=O)NCC(=O)C
InChi:InChI=1S/C13H21N3O3S/c1-8(17)6-14-11(18)5-3-2-4-10-12-9(7-20-10)15-13(19)16-12/h9-10,12H,2-7H2,1H3,(H,14,18)(H2,15,16,19)/t9-,10+,12-/m0/s1
Definition date:2017-07-08
Last modified:2024-09-27
Release date:2018-07-11
Identifier:5-[(3aS,4R,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-(2-oxopropyl)pentanamide
UNH
UNH
Name:({1-[1-CARBAMOYL-PHENYL-METHYL)-CARBAMOYL]-METHYL}-AMINOOXALYL)-BUTYLCARBAMOYL)-3-METHYL-BUTYLCARBAMOYL)-CYCLOHEXYL-METHYL)-CARBAMIC ACID ISOBUTYL ESTER
Formula:C35 H54 N6 O8
SMILES:O=C(N)C(c1ccccc1)NC(=O)CNC(=O)C(=O)C(NC(=O)C(NC(=O)C(NC(=O)OCC(C)C)C2CCCCC2)CC(C)C)CCC
InChi:InChI=1S/C35H54N6O8/c1-6-13-25(30(43)34(47)37-19-27(42)40-28(31(36)44)23-14-9-7-10-15-23)38-32(45)26(18-21(2)3)39-33(46)29(24-16-11-8-12-17-24)41-35(48)49-20-22(4)5/h7,9-10,14-15,21-22,24-26,28-29H,6,8,11-13,16-20H2,1-5H3,(H2,36,44)(H,37,47)(H,38,45)(H,39,46)(H,40,42)(H,41,48)/t25-,26-,28-,29-/m0/s1
Definition date:2005-07-27
Last modified:2024-09-27
Identifier:N-[(1S)-1-{[(2-{[(1S)-2-amino-2-oxo-1-phenylethyl]amino}-2-oxoethyl)amino](oxo)acetyl}butyl]-N~2~-[(2S)-2-cyclohexyl-2-{[(2-methylpropoxy)carbonyl]amino}acetyl]-L-leucinamide
R1F
R1F
Name:S-[(1-oxyl-2,2,5,5-tetramethyl-4-phenyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate
Formula:C16 H22 N O3 S2
SMILES:ON1C(C(=C(CSS(=O)(=O)C)C1(C)C)c2ccccc2)(C)C
InChi:InChI=1S/C16H23NO3S2/c1-15(2)13(11-21-22(5,19)20)14(16(3,4)17(15)18)12-9-7-6-8-10-12/h6-10,18H,11H2,1-5H3
Definition date:2005-06-03
Last modified:2024-09-27
Identifier:S-[(1-hydroxy-2,2,5,5-tetramethyl-4-phenyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate
1KR
1KR
Name:benzyl [(2S)-1-({(2R)-1-[(1S,2S)-2-{[(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]amino}cyclopropyl]-4-phenylbutan-2-yl}amino)-1-oxopropan-2-yl]carbamate
Formula:C32 H43 N3 O6
SMILES:O=C(NC3CC3CC(NC(=O)C(NC(=O)OCc1ccccc1)C)CCc2ccccc2)C(O)C(C=O)C(C)CC
InChi:InChI=1S/C32H43N3O6/c1-4-21(2)27(19-36)29(37)31(39)35-28-18-25(28)17-26(16-15-23-11-7-5-8-12-23)34-30(38)22(3)33-32(40)41-20-24-13-9-6-10-14-24/h5-14,19,21-22,25-29,37H,4,15-18,20H2,1-3H3,(H,33,40)(H,34,38)(H,35,39)/t21-,22-,25+,26+,27-,28-,29+/m0/s1
Definition date:2013-03-12
Last modified:2024-09-27
Release date:2013-04-17
Identifier:benzyl [(2S)-1-({(2R)-1-[(1S,2S)-2-{[(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]amino}cyclopropyl]-4-phenylbutan-2-yl}amino)-1-oxopropan-2-yl]carbamate
5OL
5OL
Name:N~6~-(1,1-dihydroxyethyl)-L-lysine
Formula:C8 H18 N2 O4
SMILES:C(CCCCNC(C)(O)O)(C(=O)O)N
InChi:InChI=1S/C8H18N2O4/c1-8(13,14)10-5-3-2-4-6(9)7(11)12/h6,10,13-14H,2-5,9H2,1H3,(H,11,12)/t6-/m0/s1
Definition date:2015-10-29
Last modified:2024-09-27
Release date:2016-07-27
Identifier:N~6~-(1,1-dihydroxyethyl)-L-lysine
PTG
PTG
Name:(5E,14E)-11-oxoprosta-5,9,12,14-tetraen-1-oic acid
Formula:C20 H28 O3
SMILES:O=C1C=CC(C/1=CC=CCCCCC)C/C=C/CCCC(=O)O
InChi:InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7+,10-6+,18-13-/t17-/m0/s1
Synonyms:15-deoxy-delta(12,14)-prostaglandin J2
Definition date:2008-03-16
Last modified:2024-09-27
Identifier:(5E,12Z,14E)-11-oxoprosta-5,9,12,14-tetraen-1-oic acid
PTH
PTH
Name:CE1-METHYLENE-HYDROXY-PHOSPHOTYROSINE
Formula:C10 H14 N O7 P
SMILES:O=P(Oc1ccc(cc1CO)CC(C(=O)O)N)(O)O
InChi:InChI=1S/C10H14NO7P/c11-8(10(13)14)4-6-1-2-9(7(3-6)5-12)18-19(15,16)17/h1-3,8,12H,4-5,11H2,(H,13,14)(H2,15,16,17)/t8-/m0/s1
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:3-(hydroxymethyl)-O-phosphono-L-tyrosine
5OM
5OM
Name:(2S)-2-amino-8,8-dihydroxy-8-[(2S)-oxiran-2-yl]octanoic acid
Formula:C10 H19 N O5
SMILES:OC(CCCCCC(N)C(=O)O)(O)C1OC1
InChi:InChI=1S/C10H19NO5/c11-7(9(12)13)4-2-1-3-5-10(14,15)8-6-16-8/h7-8,14-15H,1-6,11H2,(H,12,13)/t7-,8-/m0/s1
Definition date:2015-10-29
Last modified:2024-09-27
Release date:2016-07-27
Identifier:(2S)-2-amino-8,8-dihydroxy-8-[(2S)-oxiran-2-yl]octanoic acid
XY1
XY1
Name:4-[(E)-[5-(2-azanylethyl)-2-oxidanyl-phenyl]diazenyl]benzoic acid
Formula:C15 H15 N3 O3
SMILES:O=C(O)c2ccc(/N=N/c1cc(ccc1O)CCN)cc2
InChi:InChI=1S/C15H15N3O3/c16-8-7-10-1-6-14(19)13(9-10)18-17-12-4-2-11(3-5-12)15(20)21/h1-6,9,19H,7-8,16H2,(H,20,21)/b18-17+
Synonyms:4-[5-(2-Aminoethyl)-2-hydroxyphenylazo]-benzoic acid
Definition date:2013-03-12
Last modified:2024-09-27
Release date:2014-03-26
Identifier:4-{(E)-[5-(2-aminoethyl)-2-hydroxyphenyl]diazenyl}benzoic acid
O64
O64
Name:2-chloro-N-[(1S)-1-formylpropyl]-3-(trifluoromethyl)benzamide
Formula:C12 H11 Cl F3 N O2
SMILES:FC(F)(F)c1cccc(C(=O)NC(C=O)CC)c1Cl
InChi:InChI=1S/C12H11ClF3NO2/c1-2-7(6-18)17-11(19)8-4-3-5-9(10(8)13)12(14,15)16/h3-7H,2H2,1H3,(H,17,19)/t7-/m0/s1
Definition date:2010-09-20
Last modified:2024-09-27
Identifier:2-chloro-N-[(2S)-1-oxobutan-2-yl]-3-(trifluoromethyl)benzamide
YOF
YOF
Name:3-FLUOROTYROSINE
Formula:C9 H10 F N O3
SMILES:Fc1cc(ccc1O)CC(C(=O)O)N
InChi:InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:3-fluoro-L-tyrosine
YB9
YB9
Name:1-carbamamido-1,2-dideoxy-5-O-phosphono-L-threo-pentitol
Formula:C6 H15 N2 O7 P
SMILES:O=P(O)(O)OCC(O)C(O)CCNC(N)=O
InChi:InChI=1S/C6H15N2O7P/c7-6(11)8-2-1-4(9)5(10)3-15-16(12,13)14/h4-5,9-10H,1-3H2,(H3,7,8,11)(H2,12,13,14)/t4-,5-/m0/s1
Definition date:2023-01-22
Last modified:2024-09-27
Release date:2023-04-26
Identifier:1-carbamamido-1,2-dideoxy-5-O-phosphono-L-threo-pentitol
XY2
XY2
Name:N,N'-DIMETHYL-N-(ACETYL)-N'-(7-NITROBENZ-2-OXA-1,3-DIAZOL-4-YL)ETHYLENEDIAMINE
Formula:C12 H15 N5 O4
SMILES:[O-][N+](=O)c1ccc(c2nonc12)N(CCN(C(=O)C)C)C
InChi:InChI=1S/C12H15N5O4/c1-8(18)15(2)6-7-16(3)9-4-5-10(17(19)20)12-11(9)13-21-14-12/h4-5H,6-7H2,1-3H3
Definition date:2005-12-06
Last modified:2024-09-27
Identifier:N-methyl-N-{2-[methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethyl}acetamide
R1L
R1L
Name:(2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
Formula:C36 H40 F N9 O3
SMILES:c2(cc(Oc1ccccc1)ccc2c3c7c(n(n3)C4CCCN(C4)C(C(C#N)=[C@H]C(C)(C)N5CCN(CC5)C6COC6)=O)ncnc7N)F
InChi:InChI=1S/C36H40FN9O3/c1-36(2,45-15-13-43(14-16-45)26-21-48-22-26)18-24(19-38)35(47)44-12-6-7-25(20-44)46-34-31(33(39)40-23-41-34)32(42-46)29-11-10-28(17-30(29)37)49-27-8-4-3-5-9-27/h3-5,8-11,17-18,23,25-26H,6-7,12-16,20-22H2,1-2H3,(H2,39,40,41)/b24-18+/t25-/m1/s1
Synonyms:Rilzabrutinib
Definition date:2020-12-23
Last modified:2024-09-27
Release date:2022-06-29
Identifier:(2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
O67
O67
Name:N-(5-bromo-2-{2-oxo-2-[(1-propanoylazetidin-3-yl)amino]ethoxy}phenyl)-3-methyl-1,2-oxazole-5-carboxamide
Formula:C19 H21 Br N4 O5
SMILES:CCC(=O)N1CC(C1)NC(COc2ccc(Br)cc2NC(=O)c3cc(C)no3)=O
InChi:InChI=1S/C19H21BrN4O5/c1-3-18(26)24-8-13(9-24)21-17(25)10-28-15-5-4-12(20)7-14(15)22-19(27)16-6-11(2)23-29-16/h4-7,13H,3,8-10H2,1-2H3,(H,21,25)(H,22,27)
Definition date:2019-06-12
Last modified:2024-09-27
Release date:2019-08-28
Identifier:N-(5-bromo-2-{2-oxo-2-[(1-propanoylazetidin-3-yl)amino]ethoxy}phenyl)-3-methyl-1,2-oxazole-5-carboxamide
S89
S89
Name:N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-Nalpha-[(2E)-3-phenylprop-2-enoyl]-L-phenylalaninamide
Formula:C27 H28 N2 O3
SMILES:O=C(C=Cc1ccccc1)NC(C(=O)NC(Cc2ccccc2)CO)Cc3ccccc3
InChi:InChI=1S/C27H28N2O3/c30-20-24(18-22-12-6-2-7-13-22)28-27(32)25(19-23-14-8-3-9-15-23)29-26(31)17-16-21-10-4-1-5-11-21/h1-17,24-25,30H,18-20H2,(H,28,32)(H,29,31)/b17-16+/t24-,25-/m0/s1
Definition date:2011-07-18
Last modified:2024-09-27
Identifier:N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-Nalpha-[(2E)-3-phenylprop-2-enoyl]-L-phenylalaninamide
NCY
NCY
Name:N-METHYLCYSTEINE
Formula:C4 H9 N O2 S
SMILES:O=C(O)C(NC)CS
InChi:InChI=1S/C4H9NO2S/c1-5-3(2-8)4(6)7/h3,5,8H,2H2,1H3,(H,6,7)/t3-/m0/s1
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:N-methyl-L-cysteine
X5P
X5P
Name:4-oxidanylidene-4-[[(2~{S})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid
Formula:C7 H11 N O5
SMILES:C[CH](NC(=O)CCC(O)=O)C(O)=O
InChi:InChI=1S/C7H11NO5/c1-4(7(12)13)8-5(9)2-3-6(10)11/h4H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t4-/m0/s1
Definition date:2023-05-31
Last modified:2024-09-27
Release date:2023-06-14
Identifier:4-oxidanylidene-4-[[(2~{S})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid
NR0
NR0
Name:N-[(3R,4R)-4-aminooxolan-3-yl]-2-(6-amino-9H-purin-9-yl)-N-(2-oxoethyl)acetamide
Formula:C13 H17 N7 O4
SMILES:OC(=O)CN(C1COCC1N)C(=O)Cn1cnc2c(N)ncnc21
InChi:InChI=1S/C13H17N7O4/c14-7-3-24-4-8(7)20(2-10(22)23)9(21)1-19-6-18-11-12(15)16-5-17-13(11)19/h5-8H,1-4,14H2,(H,22,23)(H2,15,16,17)/t7-,8-/m0/s1
Definition date:2022-04-07
Last modified:2024-09-27
Release date:2023-04-05
Identifier:N-[(3R,4R)-4-aminooxolan-3-yl]-N-[(6-amino-9H-purin-9-yl)acetyl]glycine
PTL
PTL
Name:PENTANAL
Formula:C5 H10 O
SMILES:O=CCCCC
InChi:InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:pentanal

243911

건을2025-10-29부터공개중

PDB statisticsPDBj update infoContact PDBjnumon