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QQM
QQM
Name:N-[3-({4-[4-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide
Formula:C27 H28 F N5 O3
SMILES:c4c(ccc(c1nc(CCCO)nc1c2cc(ncc2)Nc3c(ccc(NC(CC)=O)c3)OC)c4)F
InChi:InChI=1S/C27H28FN5O3/c1-3-25(35)30-20-10-11-22(36-2)21(16-20)31-24-15-18(12-13-29-24)27-26(17-6-8-19(28)9-7-17)32-23(33-27)5-4-14-34/h6-13,15-16,34H,3-5,14H2,1-2H3,(H,29,31)(H,30,35)(H,32,33)
Definition date:2019-12-09
Last modified:2024-09-27
Release date:2020-04-22
Identifier:N-[3-({4-[4-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide
RIP
RIP
Name:beta-D-ribopyranose
Formula:C5 H10 O5
SMILES:OC1C(O)COC(O)C1O
InChi:InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5-/m1/s1
Synonyms:beta-D-ribose
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:beta-D-ribopyranose
A1AQQ
A1AQQ
Name:[(2-{[(2S)-1-{(2S,4S)-4-[(7-{2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}hept-6-yn-1-yl)oxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl}-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl}-1-benzothiophen-5-yl)di(fluoro)methyl]phosphonic acid
Formula:C51 H56 F2 N5 O11 P S
SMILES:O=C1NC(=O)CCC1N1Cc2c(cccc2C#CCCCCCOC2CC(C(=O)N3CC(OCC3)c3ccccc3)N(C2)C(=O)C(NC(=O)c2cc3cc(ccc3s2)C(F)(F)P(=O)(O)O)C(C)(C)C)C1=O
InChi:InChI=1S/C51H56F2N5O11PS/c1-50(2,3)44(55-46(61)42-26-33-25-34(18-20-41(33)71-42)51(52,53)70(65,66)67)49(64)57-28-35(27-39(57)48(63)56-22-24-69-40(30-56)32-14-9-7-10-15-32)68-23-11-6-4-5-8-13-31-16-12-17-36-37(31)29-58(47(36)62)38-19-21-43(59)54-45(38)60/h7,9-10,12,14-18,20,25-26,35,38-40,44H,4-6,11,19,21-24,27-30H2,1-3H3,(H,55,61)(H,54,59,60)(H2,65,66,67)/t35-,38+,39-,40-,44+/m0/s1
Definition date:2024-05-01
Last modified:2024-09-27
Release date:2024-10-02
Identifier:[(2-{[(2S)-1-{(2S,4S)-4-[(7-{2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}hept-6-yn-1-yl)oxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl}-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl}-1-benzothiophen-5-yl)di(fluoro)methyl]phosphonic acid
UQN
UQN
Name:1-(3-bromanyl-4-methyl-phenyl)-2-(2-bromophenyl)imidazole
Formula:C16 H12 Br2 N2
SMILES:Cc1ccc(cc1Br)n2ccnc2c3ccccc3Br
InChi:InChI=1S/C16H12Br2N2/c1-11-6-7-12(10-15(11)18)20-9-8-19-16(20)13-4-2-3-5-14(13)17/h2-10H,1H3
Definition date:2021-03-09
Last modified:2024-09-27
Release date:2021-06-16
Identifier:1-(3-bromanyl-4-methyl-phenyl)-2-(2-bromophenyl)imidazole
UQO
UQO
Name:(1S,2S)-2-[(N-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:C24 H37 N3 O10 S2
SMILES:CC(C)CC(NC(=O)OCC(C)(C)S(=O)(=O)c1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:InChI=1S/C24H37N3O10S2/c1-15(2)12-18(21(29)26-19(22(30)39(34,35)36)13-16-10-11-25-20(16)28)27-23(31)37-14-24(3,4)38(32,33)17-8-6-5-7-9-17/h5-9,15-16,18-19,22,30H,10-14H2,1-4H3,(H,25,28)(H,26,29)(H,27,31)(H,34,35,36)/t16-,18-,19-,22-/m0/s1
Definition date:2022-08-23
Last modified:2024-09-27
Release date:2022-09-21
Identifier:(1S,2S)-2-[(N-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
RX9
RX9
Name:Dehydroisoleucine
Formula:C6 H11 N O2
SMILES:CCC(C)=C(N)C(O)=O
InChi:InChI=1S/C6H11NO2/c1-3-4(2)5(7)6(8)9/h3,7H2,1-2H3,(H,8,9)/b5-4+
Synonyms:(E)-2-azanyl-3-methyl-pent-2-enoic acid
Definition date:2022-12-09
Last modified:2024-09-27
Release date:2023-01-18
Identifier:(~{E})-2-azanyl-3-methyl-pent-2-enoic acid
V4K
V4K
Name:4-[4-(2-hydroxyethyl)piperidin-1-yl]carbonylbenzaldehyde
Formula:C15 H19 N O3
SMILES:OCCC1CCN(CC1)C(=O)c2ccc(C=O)cc2
InChi:InChI=1S/C15H19NO3/c17-10-7-12-5-8-16(9-6-12)15(19)14-3-1-13(11-18)2-4-14/h1-4,11-12,17H,5-10H2
Definition date:2021-04-12
Last modified:2024-09-27
Release date:2021-06-09
Identifier:4-[4-(2-hydroxyethyl)piperidin-1-yl]carbonylbenzaldehyde
ZUV
ZUV
Name:ethyl (R)-(10-{[(but-3-yn-1-yl)carbamoyl]oxy}decyl)phosphonofluoridate
Formula:C17 H31 F N O4 P
SMILES:FP(=O)(CCCCCCCCCCOC(=O)NCCC#C)OCC
InChi:InChI=1S/C17H31FNO4P/c1-3-5-14-19-17(20)22-15-12-10-8-6-7-9-11-13-16-24(18,21)23-4-2/h1H,4-16H2,2H3,(H,19,20)/t24-/m1/s1
Definition date:2023-04-04
Last modified:2024-09-27
Release date:2024-04-17
Identifier:ethyl (R)-(10-{[(but-3-yn-1-yl)carbamoyl]oxy}decyl)phosphonofluoridate
4KU
4KU
Name:2,2'-ethane-1,2-diylbis{5-[(sulfanylmethyl)amino]benzenesulfonic acid}
Formula:C16 H20 N2 O6 S4
SMILES:OS(=O)(c1c(ccc(c1)NCS)CCc2ccc(NCS)cc2S(=O)(O)=O)=O
InChi:InChI=1S/C16H20N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h3-8,17-18,25-26H,1-2,9-10H2,(H,19,20,21)(H,22,23,24)
Definition date:2015-04-01
Last modified:2024-09-27
Release date:2015-11-04
Identifier:2,2'-ethane-1,2-diylbis{5-[(sulfanylmethyl)amino]benzenesulfonic acid}
PWW
PWW
Name:4-[[(~{E})-5-oxidanylidenepentanoyldiazenyl]methyl]benzoic acid
Formula:C13 H14 N2 O4
SMILES:OC(=O)c1ccc(cc1)C=NNC(=O)CCCC=O
InChi:InChI=1S/C13H14N2O4/c16-8-2-1-3-12(17)15-14-9-10-4-6-11(7-5-10)13(18)19/h4-9H,1-3H2,(H,15,17)(H,18,19)/b14-9+
Definition date:2020-04-30
Last modified:2024-09-27
Release date:2021-01-20
Identifier:4-[(~{E})-(5-oxidanylidenepentanoylhydrazinylidene)methyl]benzoic acid
KMF
KMF
Name:N-[2-(4-acetylpiperazin-1-yl)ethyl]naphthalene-1-carboxamide
Formula:C19 H23 N3 O2
SMILES:CC(=O)N1CCN(CCNC(=O)c2cccc3ccccc32)CC1
InChi:InChI=1S/C19H23N3O2/c1-15(23)22-13-11-21(12-14-22)10-9-20-19(24)18-8-4-6-16-5-2-3-7-17(16)18/h2-8H,9-14H2,1H3,(H,20,24)
Definition date:2023-08-14
Last modified:2024-09-27
Release date:2023-11-08
Identifier:N-[2-(4-acetylpiperazin-1-yl)ethyl]naphthalene-1-carboxamide
NG9
NG9
Name:2-chloranyl-N-[[1-[4-[(4-chlorophenyl)amino]-2,2,6,6-tetramethyl-oxan-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide
Formula:C24 H35 Cl2 N3 O3
SMILES:CC1(C)CC(CC(C)(C)O1)(Nc2ccc(Cl)cc2)C(=O)N3CCC(CC3)CNC(=O)CCl
InChi:InChI=1S/C24H35Cl2N3O3/c1-22(2)15-24(16-23(3,4)32-22,28-19-7-5-18(26)6-8-19)21(31)29-11-9-17(10-12-29)14-27-20(30)13-25/h5-8,17,28H,9-16H2,1-4H3,(H,27,30)
Definition date:2022-08-17
Last modified:2024-09-27
Release date:2023-09-20
Identifier:2-chloranyl-~{N}-[[1-[4-[(4-chlorophenyl)amino]-2,2,6,6-tetramethyl-oxan-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide
SBZ
SBZ
Name:[4-(1,3,2-DIOXABOROLAN-2-YLOXY)METHYL]BENZAMIDINE
Formula:C10 H14 B N2 O3
SMILES:O(B1OCCO1)Cc2ccc(C(=[NH2+])N)cc2
InChi:InChI=1S/C10H13BN2O3/c12-10(13)9-3-1-8(2-4-9)7-16-11-14-5-6-15-11/h1-4H,5-7H2,(H3,12,13)/p+1
Definition date:2004-02-02
Last modified:2024-09-27
Identifier:amino{4-[(1,3,2-dioxaborolan-2-yloxy)methyl]phenyl}methaniminium
NGA
NGA
Name:2-acetamido-2-deoxy-beta-D-galactopyranose
Formula:C8 H15 N O6
SMILES:O=C(NC1C(O)C(O)C(OC1O)CO)C
InChi:InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m1/s1
Synonyms:N-acetyl-beta-D-galactosamine
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:2-(acetylamino)-2-deoxy-beta-D-galactopyranose
V4N
V4N
Name:(5-methanoyl-2-nitro-phenyl) 3-chloranylbenzoate
Formula:C14 H8 Cl N O5
SMILES:[O-][N+](=O)c1ccc(C=O)cc1OC(=O)c2cccc(Cl)c2
InChi:InChI=1S/C14H8ClNO5/c15-11-3-1-2-10(7-11)14(18)21-13-6-9(8-17)4-5-12(13)16(19)20/h1-8H
Definition date:2021-04-12
Last modified:2024-09-27
Release date:2021-06-09
Identifier:(5-methanoyl-2-nitro-phenyl) 3-chloranylbenzoate
ZDC
ZDC
Name:3,7-anhydro-2,8-dideoxy-L-glycero-D-gluco-octonic acid
Formula:C8 H14 O6
SMILES:O=C(O)CC1OC(C(O)C(O)C1O)C
InChi:InChI=1S/C8H14O6/c1-3-6(11)8(13)7(12)4(14-3)2-5(9)10/h3-4,6-8,11-13H,2H2,1H3,(H,9,10)/t3-,4-,6+,7+,8+/m0/s1
Definition date:2012-12-17
Last modified:2024-09-27
Release date:2016-02-10
Identifier:3,7-anhydro-2,8-dideoxy-L-glycero-D-gluco-octonic acid
4KY
4KY
Name:(4R)-1-acetyl-4-(oct-7-en-1-yloxy)-L-proline
Formula:C15 H25 N O4
SMILES:C(=C)CCCCCCOC1CC(C(=O)O)N(C1)C(C)=O
InChi:InChI=1S/C15H25NO4/c1-3-4-5-6-7-8-9-20-13-10-14(15(18)19)16(11-13)12(2)17/h3,13-14H,1,4-11H2,2H3,(H,18,19)/t13-,14+/m1/s1
Definition date:2015-04-01
Last modified:2024-09-27
Release date:2015-07-29
Identifier:(4R)-1-acetyl-4-(oct-7-en-1-yloxy)-L-proline
R50
R50
Name: 2-methyl-1-[(4P)-3-methyl-4-(2-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl]prop-2-en-1-one, bound form
Formula:C22 H25 N3 O
SMILES:CC(C)C(=O)n1cc(C)c2c1cncc2c1ccc2CN(C)CCc2c1
InChi:InChI=1S/C22H25N3O/c1-14(2)22(26)25-12-15(3)21-19(10-23-11-20(21)25)17-5-6-18-13-24(4)8-7-16(18)9-17/h5-6,9-12,14H,7-8,13H2,1-4H3
Definition date:2022-06-16
Last modified:2024-09-27
Release date:2022-10-12
Identifier:2-methyl-1-[(4P)-3-methyl-4-(2-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl]propan-1-one
4KZ
4KZ
Name:N-[(1R)-1-(dihydroxyboranyl)-2-phenylethyl]-Nalpha-(pyrazin-2-ylcarbonyl)-L-phenylalaninamide
Formula:C22 H23 B N4 O4
SMILES:c3(C(=O)NC(C(=O)NC(Cc1ccccc1)B(O)O)Cc2ccccc2)cnccn3
InChi:InChI=1S/C22H23BN4O4/c28-21(27-20(23(30)31)14-17-9-5-2-6-10-17)18(13-16-7-3-1-4-8-16)26-22(29)19-15-24-11-12-25-19/h1-12,15,18,20,30-31H,13-14H2,(H,26,29)(H,27,28)/t18-,20-/m0/s1
Definition date:2015-04-02
Last modified:2024-09-27
Release date:2016-03-16
Identifier:N-[(1R)-1-(dihydroxyboranyl)-2-phenylethyl]-Nalpha-(pyrazin-2-ylcarbonyl)-L-phenylalaninamide
UDI
UDI
Name:butane-1,4-dithiol
Formula:C4 H10 S2
SMILES:SCCCCS
InChi:InChI=1S/C4H10S2/c5-3-1-2-4-6/h5-6H,1-4H2
Synonyms:1,2-dithiane 1-oxide (reacted)
Definition date:2023-02-01
Last modified:2024-09-27
Release date:2023-12-13
Identifier:butane-1,4-dithiol
QQV
QQV
Name:(1R,2R,4R)-N-(2-azanylideneethyl)-2-morpholin-4-ylcarbonyl-4-(phenylsulfonyl)cyclopentane-1-carboxamide
Formula:C19 H25 N3 O5 S
SMILES:O=C(N1CCOCC1)C3CC(S(=O)(=O)c2ccccc2)CC3C(=O)NCC=[N@H]
InChi:InChI=1S/C19H25N3O5S/c20-6-7-21-18(23)16-12-15(28(25,26)14-4-2-1-3-5-14)13-17(16)19(24)22-8-10-27-11-9-22/h1-6,15-17,20H,7-13H2,(H,21,23)/b20-6+/t15-,16-,17-/m1/s1
Definition date:2013-06-11
Last modified:2024-09-27
Release date:2013-11-27
Identifier:(1R,2R,4R)-N-[(2E)-2-iminoethyl]-2-(morpholin-4-ylcarbonyl)-4-(phenylsulfonyl)cyclopentanecarboxamide
PX1
PX1
Name:(1Z)-7-AMINO-1-(HYDROXYMETHYLENE)-2-IMINO-4,6-DIMETHYL-3-OXO-2,3-DIHYDRO-1H-PHENOXAZINE-9-CARBALDEHYDE
Formula:C16 H13 N3 O6
SMILES:O=C2C(=[N@H])/C(/C1=Nc3c(OC1=C2C)c(c(cc3C=O)N)C)=CO
InChi:InChI=1S/C16H13N3O6/c1-4-7(17)3-6(15(21)22)10-13(4)25-14-5(2)12(20)9(18)8(16(23)24)11(14)19-10/h3,18,23-24H,17H2,1-2H3,(H,21,22)/b18-9-
Definition date:2003-09-10
Last modified:2024-09-27
Identifier:(1E,2E)-7-amino-1-(hydroxymethylidene)-2-imino-4,6-dimethyl-3-oxo-2,3-dihydro-1H-phenoxazine-9-carbaldehyde
ZV4
ZV4
Name:(2S)-2-azanyl-3-(4-phosphonophenyl)propanoic acid
Formula:C9 H12 N O5 P
SMILES:N[CH](Cc1ccc(cc1)[P](O)(O)=O)C(O)=O
InChi:InChI=1S/C9H12NO5P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1
Synonyms:phosphophenylalanine
Definition date:2023-04-06
Last modified:2024-09-27
Release date:2023-04-19
Identifier:(2~{S})-2-azanyl-3-(4-phosphonophenyl)propanoic acid
4L0
4L0
Name:(4R)-1-acetyl-4-(hexyloxy)-L-proline
Formula:C13 H23 N O4
SMILES:N1(CC(CC1C(=O)O)OCCCCCC)C(C)=O
InChi:InChI=1S/C13H23NO4/c1-3-4-5-6-7-18-11-8-12(13(16)17)14(9-11)10(2)15/h11-12H,3-9H2,1-2H3,(H,16,17)/t11-,12+/m1/s1
Synonyms:(4R)-1-acetyl-4-(hex-5-en-1-yloxy)-L-proline (bound form)
Definition date:2015-04-02
Last modified:2024-09-27
Release date:2015-07-29
Identifier:(4R)-1-acetyl-4-(hexyloxy)-L-proline
LFI
LFI
Name:1-[3,5-bis(3-bromanylpropanoyl)-1,3,5-triazinan-1-yl]-3-bromanyl-propan-1-one
Formula:C12 H18 Br3 N3 O3
SMILES:BrCCC(=O)N1CN(CN(C1)C(=O)CCBr)C(=O)CCBr
InChi:InChI=1S/C12H18Br3N3O3/c13-4-1-10(19)16-7-17(11(20)2-5-14)9-18(8-16)12(21)3-6-15/h1-9H2
Synonyms:Chemical crosslinker
Definition date:2022-07-01
Last modified:2024-09-27
Release date:2023-09-20
Identifier:1-[3,5-bis(3-bromanylpropanoyl)-1,3,5-triazinan-1-yl]-3-bromanyl-propan-1-one

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数据于2025-10-15公开中

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