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OPS

OPS
Name:	3-OXO-3-[(3-OXOPROPYL)SULFANYL]PROPANE-1-THIOLATE
Formula:	C6 H9 O2 S2
SMILES:	O=C(SCCC=O)CC[S-]
InChi:	InChI=1S/C6H10O2S2/c7-3-1-5-10-6(8)2-4-9/h3,9H,1-2,4-5H2/p-1
Synonyms:	2-(3-OXO-PROPYLSULFANYLCARBONYL)-ETHANETHIOLATE
Definition date:	2004-05-06
Last modified:	2024-09-27
Identifier:	3-oxo-3-[(3-oxopropyl)sulfanyl]propane-1-thiolate

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

T5W

T5W
Name:	2-[3,5-bis(chloranyl)phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)propanamide
Formula:	C12 H15 Cl2 N O2 S
SMILES:	CC(C)(Oc1cc(Cl)cc(Cl)c1)C(=O)NCCS
InChi:	InChI=1S/C12H15Cl2NO2S/c1-12(2,11(16)15-3-4-18)17-10-6-8(13)5-9(14)7-10/h5-7,18H,3-4H2,1-2H3,(H,15,16)
Definition date:	2020-12-15
Last modified:	2024-09-27
Release date:	2021-07-07
Identifier:	2-[3,5-bis(chloranyl)phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)propanamide

RXW

RXW
Name:	(5-methyl-1H-indazol-6-yl)boronic acid
Formula:	C8 H9 B N2 O2
SMILES:	Cc1cc2cn[nH]c2cc1B(O)O
InChi:	InChI=1S/C8H9BN2O2/c1-5-2-6-4-10-11-8(6)3-7(5)9(12)13/h2-4,12-13H,1H3,(H,10,11)
Synonyms:	5-Methyl-1H-indazole-6-boronic acid
Definition date:	2020-10-31
Last modified:	2024-09-27
Release date:	2021-08-11
Identifier:	(5-methyl-1~{H}-indazol-6-yl)boronic acid

N1W

N1W
Name:	(2~{R})-2-[[(1~{S})-1-[(6~{S})-2-azanyl-1,4,5,6-tetrahydropyrimidin-6-yl]-2-[[(2~{S})-3-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-phenyl-propan-2-yl]amino]butan-2-yl]amino]-2-oxidanylidene-ethyl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
Formula:	C30 H41 N7 O7
SMILES:	CC(C)[CH](NC(=O)[CH](NC(=O)N[CH](Cc1ccc(O)cc1)C(O)=O)[CH]2CCN=C(N)N2)C(=O)N[CH](CO)Cc3ccccc3
InChi:	InChI=1S/C30H41N7O7/c1-17(2)24(26(40)33-20(16-38)14-18-6-4-3-5-7-18)36-27(41)25(22-12-13-32-29(31)34-22)37-30(44)35-23(28(42)43)15-19-8-10-21(39)11-9-19/h3-11,17,20,22-25,38-39H,12-16H2,1-2H3,(H,33,40)(H,36,41)(H,42,43)(H3,31,32,34)(H2,35,37,44)/t20-,22-,23+,24-,25-/m0/s1
Definition date:	2019-11-06
Last modified:	2024-09-27
Release date:	2019-12-04
Identifier:	(2~{R})-2-[[(1~{S})-1-[(6~{S})-2-azanyl-1,4,5,6-tetrahydropyrimidin-6-yl]-2-[[(2~{S})-3-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-phenyl-propan-2-yl]amino]butan-2-yl]amino]-2-oxidanylidene-ethyl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid

N1X

N1X
Name:	(2S)-2-(5-methylfuran-2-yl)oxane
Formula:	C10 H14 O2
SMILES:	Cc1oc(cc1)C1CCCCO1
InChi:	InChI=1S/C10H14O2/c1-8-5-6-10(12-8)9-4-2-3-7-11-9/h5-6,9H,2-4,7H2,1H3/t9-/m0/s1
Definition date:	2022-03-23
Last modified:	2024-09-27
Release date:	2022-03-30
Identifier:	(2S)-2-(5-methylfuran-2-yl)oxane

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

QQZ

QQZ
Name:	phosphonooxy-[[[6-(1~{H}-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]sulfonylamino]methyl]borinic acid
Formula:	C7 H10 B N6 O7 P S
SMILES:	OB(CN[S](=O)(=O)c1ccc(nc1)c2[nH]nnn2)O[P](O)(O)=O
InChi:	InChI=1S/C7H10BN6O7PS/c15-8(21-22(16,17)18)4-10-23(19,20)5-1-2-6(9-3-5)7-11-13-14-12-7/h1-3,10,15H,4H2,(H2,16,17,18)(H,11,12,13,14)
Definition date:	2017-07-05
Last modified:	2024-09-27
Release date:	2017-12-06
Identifier:	phosphonooxy-[[[6-(1~{H}-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]sulfonylamino]methyl]borinic acid

SX
Name:	SULFUR OXIDE
Formula:	O S
SMILES:	O=S
InChi:	InChI=1S/OS/c1-2
Definition date:	1999-07-08
Last modified:	2024-09-27

LTN

LTN
Name:	L-TRYPTOPHANAMIDE
Formula:	C11 H13 N3 O
SMILES:	O=C(N)C(N)Cc2c1ccccc1nc2
InChi:	InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1
Definition date:	2002-08-08
Last modified:	2024-09-27
Identifier:	L-tryptophanamide

MMO

MMO
Name:	N~2~-methyl-L-arginine
Formula:	C7 H16 N4 O2
SMILES:	O=C(O)C(NC)CCCNC(=[N@H])N
InChi:	InChI=1S/C7H16N4O2/c1-10-5(6(12)13)3-2-4-11-7(8)9/h5,10H,2-4H2,1H3,(H,12,13)(H4,8,9,11)/t5-/m0/s1
Definition date:	2001-07-18
Last modified:	2024-09-27
Identifier:	N~2~-methyl-L-arginine

TMD

TMD
Name:	(6,7-DIHYDRO)4-[(E)-BUTENYL]-4,N-DIMETHYL-THREONINE
Formula:	C10 H21 N O3
SMILES:	O=C(O)C(NC)C(O)C(CCCC)C
InChi:	InChI=1S/C10H21NO3/c1-4-5-6-7(2)9(12)8(11-3)10(13)14/h7-9,11-12H,4-6H2,1-3H3,(H,13,14)/t7-,8+,9-/m1/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	4-butyl-2,4,5-trideoxy-2-(methylamino)-L-xylonic acid

RJR

RJR
Name:	(1~{S},2~{R},3~{R},4~{S},5~{S})-4-[[4-[3-(1-adamantylmethoxy)propyl]-1,2,3-triazol-1-yl]methyl]cyclohexane-1,2,3,5-tetrol
Formula:	C23 H37 N3 O5
SMILES:	O[CH]1C[CH](O)[CH](Cn2cc(CCCOCC34CC5CC(CC(C5)C3)C4)nn2)[CH](O)[CH]1O
InChi:	InChI=1S/C23H37N3O5/c27-19-7-20(28)22(30)21(29)18(19)12-26-11-17(24-25-26)2-1-3-31-13-23-8-14-4-15(9-23)6-16(5-14)10-23/h11,14-16,18-22,27-30H,1-10,12-13H2/t14-,15+,16-,18-,19-,20-,21+,22+,23-/m0/s1
Definition date:	2018-12-11
Last modified:	2024-09-27
Release date:	2019-03-27
Identifier:	(1~{S},2~{R},3~{R},4~{S},5~{S})-4-[[4-[3-(1-adamantylmethoxy)propyl]-1,2,3-triazol-1-yl]methyl]cyclohexane-1,2,3,5-tetrol

TME

TME
Name:	PROPANE
Formula:	C3 H8
SMILES:	CCC
InChi:	InChI=1S/C3H8/c1-3-2/h3H2,1-2H3
Definition date:	2001-01-24
Last modified:	2024-09-27
Identifier:	propane

VMX

VMX
Name:	5'-{[(3-aminopropyl)sulfonyl]amino}-5'-deoxyadenosine
Formula:	C13 H21 N7 O5 S
SMILES:	NCCC[S](=O)(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
InChi:	InChI=1S/C13H21N7O5S/c14-2-1-3-26(23,24)19-4-7-9(21)10(22)13(25-7)20-6-18-8-11(15)16-5-17-12(8)20/h5-7,9-10,13,19,21-22H,1-4,14H2,(H2,15,16,17)/t7-,9-,10-,13-/m1/s1
Definition date:	2009-12-30
Last modified:	2024-09-27
Identifier:	N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl]-3-azanyl-propane-1-sulfonamide

T5Z

T5Z
Name:	2-(4-bromanyl-3-methoxy-phenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide
Formula:	C13 H18 Br N O3 S
SMILES:	COc1cc(OC(C)(C)C(=O)NCCS)ccc1Br
InChi:	InChI=1S/C13H18BrNO3S/c1-13(2,12(16)15-6-7-19)18-9-4-5-10(14)11(8-9)17-3/h4-5,8,19H,6-7H2,1-3H3,(H,15,16)
Definition date:	2020-12-15
Last modified:	2024-09-27
Release date:	2021-07-07
Identifier:	2-(4-bromanyl-3-methoxy-phenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide

M9E

M9E
Name:	2-(methylamino)-~{N}-[[4-[[2-(methylamino)ethanoylamino]methyl]phenyl]methyl]ethanamide
Formula:	C14 H22 N4 O2
SMILES:	CNCC(=O)NCc1ccc(CNC(=O)CNC)cc1
InChi:	InChI=1S/C14H22N4O2/c1-15-9-13(19)17-7-11-3-5-12(6-4-11)8-18-14(20)10-16-2/h3-6,15-16H,7-10H2,1-2H3,(H,17,19)(H,18,20)
Definition date:	2019-10-08
Last modified:	2024-09-27
Release date:	2020-01-29
Identifier:	2-(methylamino)-~{N}-[[4-[[2-(methylamino)ethanoylamino]methyl]phenyl]methyl]ethanamide

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

SCN

SCN
Name:	THIOCYANATE ION
Formula:	C N S
SMILES:	[S-]C#N
InChi:	InChI=1S/CHNS/c2-1-3/h3H/p-1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	thiocyanate

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

RY2

RY2
Name:	(3-(1H-tetrazol-5-yl)phenyl)boronic acid
Formula:	C7 H7 B N4 O2
SMILES:	OB(O)c1cccc(c1)c2n[nH]nn2
InChi:	InChI=1S/C7H7BN4O2/c13-8(14)6-3-1-2-5(4-6)7-9-11-12-10-7/h1-4,13-14H,(H,9,10,11,12)
Synonyms:	[3-(2H-1,2,3,4-tetrazol-5-yl)phenyl]boronic acid
Definition date:	2020-10-31
Last modified:	2024-09-27
Release date:	2021-08-11
Identifier:	[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]boronic acid

M9H

M9H
Name:	2-(methylamino)-~{N}-[[3-[[2-(methylamino)ethanoylamino]methyl]phenyl]methyl]ethanamide
Formula:	C14 H22 N4 O2
SMILES:	CNCC(=O)NCc1cccc(CNC(=O)CNC)c1
InChi:	InChI=1S/C14H22N4O2/c1-15-9-13(19)17-7-11-4-3-5-12(6-11)8-18-14(20)10-16-2/h3-6,15-16H,7-10H2,1-2H3,(H,17,19)(H,18,20)
Definition date:	2019-10-08
Last modified:	2024-09-27
Release date:	2020-01-29
Identifier:	2-(methylamino)-~{N}-[[3-[[2-(methylamino)ethanoylamino]methyl]phenyl]methyl]ethanamide

PKH

PKH
Name:	~{N}-[(1~{R},2~{R},4~{S},7~{E})-7-[azanyl(sulfanyl)methylidene]-7$l^{4}-azabicyclo[2.2.1]heptan-2-yl]-2-chloranyl-4-(6-cyclopropylpyrazin-2-yl)benzamide
Formula:	C21 H23 Cl N5 O S
SMILES:	N/C(S)=[N+]1/C2CC(NC(=O)c3ccc(cc3Cl)c3cncc(n3)C3CC3)C1CC2
InChi:	InChI=1S/C21H22ClN5OS/c22-15-7-12(18-10-24-9-17(25-18)11-1-2-11)3-5-14(15)20(28)26-16-8-13-4-6-19(16)27(13)21(23)29/h3,5,7,9-11,13,16,19H,1-2,4,6,8H2,(H3,23,26,28,29)/p+1/t13-,16+,19+/m0/s1
Definition date:	2022-05-26
Last modified:	2024-09-27
Release date:	2023-02-01
Identifier:	(1R,2R,4S,7E)-7-[amino(sulfanyl)methylidene]-2-{[(4M)-2-chloro-4-(6-cyclopropylpyrazin-2-yl)benzene-1-carbonyl]amino}-7-azabicyclo[2.2.1]heptan-7-ium

OQ2

OQ2
Name:	~{N}-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3~{R})-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxy-benzamide
Formula:	C33 H40 F3 N7 O3
SMILES:	CCN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc(N[CH]5CCN(C5)C(=O)CC)n4)c3)cc2C(F)(F)F
InChi:	InChI=1S/C33H40F3N7O3/c1-4-30(44)43-13-11-26(21-43)39-32-37-12-10-29(40-32)46-28-18-23(7-6-22(28)3)31(45)38-25-9-8-24(27(19-25)33(34,35)36)20-42-16-14-41(5-2)15-17-42/h6-10,12,18-19,26H,4-5,11,13-17,20-21H2,1-3H3,(H,38,45)(H,37,39,40)/t26-/m1/s1
Definition date:	2020-03-27
Last modified:	2024-09-27
Release date:	2020-08-12
Identifier:	~{N}-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3~{R})-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxy-benzamide

T65

T65
Name:	2-[E-(E-2-oxidanylidenehexadec-5-enylidene)amino]ethanoic acid
Formula:	C18 H31 N O3
SMILES:	CCCCCCCCCCC=CCCC(=O)C=NCC(O)=O
InChi:	InChI=1S/C18H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)15-19-16-18(21)22/h11-12,15H,2-10,13-14,16H2,1H3,(H,21,22)/b12-11+,19-15+
Definition date:	2016-12-01
Last modified:	2024-09-27
Release date:	2017-11-22
Identifier:	2-[(~{E})-[(~{E})-2-oxidanylidenehexadec-5-enylidene]amino]ethanoic acid

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