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PXS

PXS
Name:	(2S)-propane-1,2-diyl dihexadecanoate
Formula:	C35 H68 O4
SMILES:	O=C(OC(C)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
InChi:	InChI=1S/C35H68O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-34(36)38-32-33(3)39-35(37)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h33H,4-32H2,1-3H3/t33-/m0/s1
Definition date:	2009-09-25
Last modified:	2024-09-27
Identifier:	(2S)-propane-1,2-diyl dihexadecanoate

XA8

XA8
Name:	(1R,2S,5S)-N-[(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-(2-oxopiperidin-1-yl)butan-2-yl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:	C28 H42 F3 N5 O6
SMILES:	CC1(C)C2C(C(=O)NC(CN3CCCCC3=O)C(O)C(=O)N3CCC3)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C
InChi:	InChI=1S/C28H42F3N5O6/c1-26(2,3)21(33-25(42)28(29,30)31)24(41)36-13-15-18(27(15,4)5)19(36)22(39)32-16(14-35-10-7-6-9-17(35)37)20(38)23(40)34-11-8-12-34/h15-16,18-21,38H,6-14H2,1-5H3,(H,32,39)(H,33,42)/t15-,16-,18-,19-,20+,21+/m0/s1
Definition date:	2022-11-08
Last modified:	2024-09-27
Release date:	2023-10-11
Identifier:	(1R,2S,5S)-N-[(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-(2-oxopiperidin-1-yl)butan-2-yl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

PXU

PXU
Name:	2-hydroxy-L-proline
Formula:	C5 H9 N O3
SMILES:	O=C(O)C1(O)NCCC1
InChi:	InChI=1S/C5H9NO3/c7-4(8)5(9)2-1-3-6-5/h6,9H,1-3H2,(H,7,8)/t5-/m1/s1
Definition date:	2012-10-03
Last modified:	2024-09-27
Release date:	2012-10-05
Identifier:	2-hydroxy-L-proline

T8A

T8A
Name:	1-[(4S)-4-phenyl-3,4-dihydroisoquinolin-2(1H)-yl]ethan-1-one
Formula:	C17 H17 N O
SMILES:	c2cc3C(c1ccccc1)CN(C(C)=O)Cc3cc2
InChi:	InChI=1S/C17H17NO/c1-13(19)18-11-15-9-5-6-10-16(15)17(12-18)14-7-3-2-4-8-14/h2-10,17H,11-12H2,1H3/t17-/m0/s1
Definition date:	2020-03-16
Last modified:	2024-09-27
Release date:	2020-03-25
Identifier:	1-[(4S)-4-phenyl-3,4-dihydroisoquinolin-2(1H)-yl]ethan-1-one

URV

URV
Name:	[(2~{S})-2-azanyl-3-methyl-butyl]carbamic acid
Formula:	C6 H14 N2 O2
SMILES:	CC(C)[CH](N)CNC(O)=O
InChi:	InChI=1S/C6H14N2O2/c1-4(2)5(7)3-8-6(9)10/h4-5,8H,3,7H2,1-2H3,(H,9,10)/t5-/m1/s1
Definition date:	2019-10-12
Last modified:	2024-09-27
Release date:	2021-02-17
Identifier:	[(2~{S})-2-azanyl-3-methyl-butyl]carbamic acid

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

OQ8

OQ8
Name:	~{N}-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3~{S})-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-/m0/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~{S})-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxy-benzamide

KNA

KNA
Name:	nonanoic acid
Formula:	C9 H18 O2
SMILES:	O=C(O)CCCCCCCC
InChi:	InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)
Definition date:	2011-09-30
Last modified:	2024-09-27
Identifier:	nonanoic acid

NVA

NVA
Name:	NORVALINE
Formula:	C5 H11 N O2
SMILES:	O=C(O)C(N)CCC
InChi:	InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	L-norvaline

PXW

PXW
Name:	(1R,2R,4S,7E)-7-[amino(sulfanyl)methylidene]-2-{[(1P)-3-chloro-3'-(1-cyanocyclopropyl)[1,1'-biphenyl]-4-carbonyl]amino}-7-azabicyclo[2.2.1]heptan-7-ium
Formula:	C24 H24 Cl N4 O S
SMILES:	S/C(N)=[N+]1C2CC(NC(=O)c3ccc(cc3Cl)c3cccc(c3)C3(C#N)CC3)C1CC2
InChi:	InChI=1S/C24H23ClN4OS/c25-19-11-15(14-2-1-3-16(10-14)24(13-26)8-9-24)4-6-18(19)22(30)28-20-12-17-5-7-21(20)29(17)23(27)31/h1-4,6,10-11,17,20-21H,5,7-9,12H2,(H3,27,28,30,31)/p+1/t17-,20+,21+/m0/s1
Definition date:	2022-05-31
Last modified:	2024-09-27
Release date:	2023-02-01
Identifier:	(1R,2R,4S,7E)-7-[amino(sulfanyl)methylidene]-2-{[(1P)-3-chloro-3'-(1-cyanocyclopropyl)[1,1'-biphenyl]-4-carbonyl]amino}-7-azabicyclo[2.2.1]heptan-7-ium

T66

T66
Name:	2-AMINOETHYLLYSINE-CARBONYLMETHYLENE-THYMINE
Formula:	C15 H25 N5 O5
SMILES:	O=C(N(C(C(=O)O)CCCCN)CCN)CN1C=C(C(=O)NC1=O)C
InChi:	InChI=1S/C15H25N5O5/c1-10-8-19(15(25)18-13(10)22)9-12(21)20(7-6-17)11(14(23)24)4-2-3-5-16/h8,11H,2-7,9,16-17H2,1H3,(H,23,24)(H,18,22,25)/t11-/m1/s1
Definition date:	2003-02-19
Last modified:	2024-09-27
Identifier:	N~2~-(2-aminoethyl)-N~2~-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]-D-lysine

VL5

VL5
Name:	(2S)-2-[(Z)-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2S)-3-methyl-1-oxidanylidene-3-(sulfooxyamino)butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxy-3-[4-[N-[(3R)-piperidin-3-yl]carbamimidoyl]phenoxy]propanoic acid
Formula:	C25 H34 N8 O10 S2
SMILES:	CC(C)(NO[S](O)(=O)=O)[CH](NC(=O)C(=NO[CH](COc1ccc(cc1)C(=N)N[CH]2CCCNC2)C(O)=O)c3csc(N)n3)C=O
InChi:	InChI=1S/C25H34N8O10S2/c1-25(2,33-43-45(38,39)40)19(11-34)31-22(35)20(17-13-44-24(27)30-17)32-42-18(23(36)37)12-41-16-7-5-14(6-8-16)21(26)29-15-4-3-9-28-10-15/h5-8,11,13,15,18-19,28,33H,3-4,9-10,12H2,1-2H3,(H2,26,29)(H2,27,30)(H,31,35)(H,36,37)(H,38,39,40)/b32-20-/t15-,18+,19-/m1/s1
Synonyms:	AIC499 (bound)
Definition date:	2021-05-27
Last modified:	2024-09-27
Release date:	2021-08-04
Identifier:	(2~{S})-2-[(~{Z})-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2~{S})-3-methyl-1-oxidanylidene-3-(sulfooxyamino)butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxy-3-[4-[~{N}-[(3~{R})-piperidin-3-yl]carbamimidoyl]phenoxy]propanoic acid

L2F

L2F
Name:	N-(1-naphthylsulfonyl)-(L)-isoleucyl-(L)-tryptophanol
Formula:	C27 H31 N3 O4 S
SMILES:	CC[CH](C)[CH](N[S](=O)(=O)c1cccc2ccccc12)C(=O)N[CH](CO)Cc3c[nH]c4ccccc34
InChi:	InChI=1S/C27H31N3O4S/c1-3-18(2)26(30-35(33,34)25-14-8-10-19-9-4-5-12-23(19)25)27(32)29-21(17-31)15-20-16-28-24-13-7-6-11-22(20)24/h4-14,16,18,21,26,28,30-31H,3,15,17H2,1-2H3,(H,29,32)/t18-,21-,26-/m0/s1
Synonyms:	(2~{S},3~{S})-~{N}-[(2~{S})-1-(1~{H}-indol-3-yl)-3-oxidanyl-propan-2-yl]-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanamide
Definition date:	2022-06-14
Last modified:	2024-09-27
Release date:	2023-07-05
Identifier:	(2~{S},3~{S})-~{N}-[(2~{S})-1-(1~{H}-indol-3-yl)-3-oxidanyl-propan-2-yl]-3-methyl-2-(naphthalen-1-ylsulfonylamino)pentanamide

T8D

T8D
Name:	1-{4-[(5-chlorothiophen-2-yl)sulfonyl]piperazin-1-yl}ethan-1-one
Formula:	C10 H13 Cl N2 O3 S2
SMILES:	N1(CCN(CC1)C(C)=O)S(c2ccc(s2)Cl)(=O)=O
InChi:	InChI=1S/C10H13ClN2O3S2/c1-8(14)12-4-6-13(7-5-12)18(15,16)10-3-2-9(11)17-10/h2-3H,4-7H2,1H3
Definition date:	2020-03-16
Last modified:	2024-09-27
Release date:	2020-03-25
Identifier:	1-{4-[(5-chlorothiophen-2-yl)sulfonyl]piperazin-1-yl}ethan-1-one

UED

UED
Name:	N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
Formula:	C21 H31 N3 O5
SMILES:	C(OC(=O)NC(C(NC(CO)CC1C(NCC1)=O)=O)CC(C)C)c2ccccc2
InChi:	InChI=1S/C21H31N3O5/c1-14(2)10-18(24-21(28)29-13-15-6-4-3-5-7-15)20(27)23-17(12-25)11-16-8-9-22-19(16)26/h3-7,14,16-18,25H,8-13H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)/t16-,17-,18-/m0/s1
Synonyms:	GC373 bound form, GC376 bound form
Definition date:	2020-05-11
Last modified:	2024-09-27
Release date:	2020-05-20
Identifier:	N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide

ZFB

ZFB
Name:	(3R)-3-{[(BENZYLOXY)CARBONYL]AMINO}-2-OXO-4-PHENYLBUTANE-1-DIAZONIUM
Formula:	C18 H18 N3 O3
SMILES:	N#[N+]CC(=O)C(NC(=O)OCc1ccccc1)Cc2ccccc2
InChi:	InChI=1S/C18H17N3O3/c19-20-12-17(22)16(11-14-7-3-1-4-8-14)21-18(23)24-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2/p+1/t16-/m1/s1
Definition date:	2003-07-07
Last modified:	2024-09-27
Identifier:	(3R)-3-{[(benzyloxy)carbonyl]amino}-2-oxo-4-phenylbutane-1-diazonium

SCS

SCS
Name:	3-(ethyldisulfanyl)-L-alanine
Formula:	C5 H11 N O2 S2
SMILES:	O=C(O)C(N)CSSCC
InChi:	InChI=1S/C5H11NO2S2/c1-2-9-10-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	3-(ethyldisulfanyl)-L-alanine

OQB

OQB
Name:	4-OXO-3-[(6-{[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-METHYL}-PYRIDINE-3-CARBONYL)-AMINO]-BUTYRIC ACID
Formula:	C26 H22 N6 O5
SMILES:	O=C(O)CC(C=O)NC(=O)c1cnc(cc1)CNC(=O)c4ccc(Nc2nc3c(nc2)cccc3)cc4
InChi:	InChI=1S/C26H22N6O5/c33-15-20(11-24(34)35)31-26(37)17-7-10-19(27-12-17)13-29-25(36)16-5-8-18(9-6-16)30-23-14-28-21-3-1-2-4-22(21)32-23/h1-10,12,14-15,20H,11,13H2,(H,29,36)(H,30,32)(H,31,37)(H,34,35)/t20-/m0/s1
Definition date:	2004-01-09
Last modified:	2024-09-27
Identifier:	(3S)-4-oxo-3-[({6-[({[4-(quinoxalin-2-ylamino)phenyl]carbonyl}amino)methyl]pyridin-3-yl}carbonyl)amino]butanoic 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

PXY

PXY
Name:	PARA-XYLENE
Formula:	C8 H10
SMILES:	c1cc(ccc1C)C
InChi:	InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	1,4-dimethylbenzene

OAR

OAR
Name:	N-(4-AMINO-5-HYDROXY-PENTYL)-GUANIDINE
Formula:	C6 H16 N4 O
SMILES:	[N@H]=C(NCCCC(N)CO)N
InChi:	InChI=1S/C6H16N4O/c7-5(4-11)2-1-3-10-6(8)9/h5,11H,1-4,7H2,(H4,8,9,10)/t5-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	1-[(4S)-4-amino-5-hydroxypentyl]guanidine

T69

T69
Name:	(2E)-3-{(2R,4S)-2-[(2S,3S,5S,7S)-3,7-dihydroxy-5,8,8-trimethylnonan-2-yl]-1,3-thiazolidin-4-yl}-2-methylprop-2-enoic acid
Formula:	C19 H35 N O4 S
SMILES:	CC(=C/C1NC(SC1)C(C)C(O)CC(C)CC(O)C(C)(C)C)C(=O)O
InChi:	InChI=1S/C19H35NO4S/c1-11(8-16(22)19(4,5)6)7-15(21)13(3)17-20-14(10-25-17)9-12(2)18(23)24/h9,11,13-17,20-22H,7-8,10H2,1-6H3,(H,23,24)/b12-9+/t11-,13-,14-,15-,16-,17+/m0/s1
Definition date:	2022-07-18
Last modified:	2024-09-27
Release date:	2023-05-24
Identifier:	(2E)-3-{(2R,4S)-2-[(2S,3S,5S,7S)-3,7-dihydroxy-5,8,8-trimethylnonan-2-yl]-1,3-thiazolidin-4-yl}-2-methylprop-2-enoic acid

ZFG

ZFG
Name:	4-{5-[(2E)-but-2-en-2-yl]thiophen-2-yl}-N,N-dimethylaniline
Formula:	C16 H19 N S
SMILES:	C/C(=CC)c1ccc(s1)c1ccc(cc1)N(C)C
InChi:	InChI=1S/C16H19NS/c1-5-12(2)15-10-11-16(18-15)13-6-8-14(9-7-13)17(3)4/h5-11H,1-4H3/b12-5+
Definition date:	2021-04-16
Last modified:	2024-09-27
Release date:	2022-01-12
Identifier:	4-{5-[(2E)-but-2-en-2-yl]thiophen-2-yl}-N,N-dimethylaniline

SCU

SCU
Name:	N,N,N-TRIMETHYL-2-[(4-OXOBUTANOYL)OXY]ETHANAMINIUM
Formula:	C9 H18 N O3
SMILES:	O=CCCC(=O)OCC[N+](C)(C)C
InChi:	InChI=1S/C9H18NO3/c1-10(2,3)6-8-13-9(12)5-4-7-11/h7H,4-6,8H2,1-3H3/q+1
Synonyms:	SUCCINYLMONOCHOLINE
Definition date:	2006-06-14
Last modified:	2024-09-27
Identifier:	N,N,N-trimethyl-2-[(4-oxobutanoyl)oxy]ethanaminium

OAS

OAS
Name:	O-ACETYLSERINE
Formula:	C5 H9 N O4
SMILES:	O=C(OCC(N)C(=O)O)C
InChi:	InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1
Definition date:	2000-02-01
Last modified:	2024-09-27
Identifier:	O-acetyl-L-serine

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