Chemie Search results for query - 日本蛋白质结构数据库

English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

PDB Info pages Status search Chemie search: 44195 results BIRD

QNY

QNY
Name:	O-[(3S)-3-amino-3-carboxy-1,1-dihydroxypropyl]-L-threonine
Formula:	C8 H16 N2 O7
SMILES:	O=C(O)C(N)C(OC(CC(C(O)=O)N)(O)O)C
InChi:	InChI=1S/C8H16N2O7/c1-3(5(10)7(13)14)17-8(15,16)2-4(9)6(11)12/h3-5,15-16H,2,9-10H2,1H3,(H,11,12)(H,13,14)/t3-,4+,5+/m1/s1
Definition date:	2019-11-26
Last modified:	2024-09-27
Release date:	2020-05-20
Identifier:	O-[(3S)-3-amino-3-carboxy-1,1-dihydroxypropyl]-L-threonine

V1Q

V1Q
Name:	4-methyl-~{N}-(1-methylpyrazol-3-yl)benzenesulfonamide
Formula:	C11 H13 N3 O2 S
SMILES:	Cn1ccc(N[S](=O)(=O)c2ccc(C)cc2)n1
InChi:	InChI=1S/C11H13N3O2S/c1-9-3-5-10(6-4-9)17(15,16)13-11-7-8-14(2)12-11/h3-8H,1-2H3,(H,12,13)
Definition date:	2021-04-06
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	4-methyl-~{N}-(1-methylpyrazol-3-yl)benzenesulfonamide

X6E

X6E
Name:	2-ethyl-D-norvaline
Formula:	C7 H15 N O2
SMILES:	CCCC(N)(CC)C(=O)O
InChi:	InChI=1S/C7H15NO2/c1-3-5-7(8,4-2)6(9)10/h3-5,8H2,1-2H3,(H,9,10)/t7-/m1/s1
Definition date:	2023-06-02
Last modified:	2024-09-27
Release date:	2023-08-16
Identifier:	2-ethyl-D-norvaline

T2J

T2J
Name:	1 1-(4-(2-nitrophenyl)piperazin-1-yl)ethan-1-one
Formula:	C12 H15 N3 O3
SMILES:	N2(c1ccccc1[N+]([O-])=O)CCN(CC2)C(=O)C
InChi:	InChI=1S/C12H15N3O3/c1-10(16)13-6-8-14(9-7-13)11-4-2-3-5-12(11)15(17)18/h2-5H,6-9H2,1H3
Definition date:	2020-03-16
Last modified:	2024-09-27
Release date:	2020-03-25
Identifier:	1-[4-(2-nitrophenyl)piperazin-1-yl]ethan-1-one

4I4

4I4
Name:	(5R,6R,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-5-CYCLOHEXYL-6-HYDROXY-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHANONAN-9-OIC ACID 6-OXIDE
Formula:	C20 H27 N6 O3
SMILES:	O=C(N1C(C(O)=[N@H])CCC1)C3N(C(=O)CCCc2ccccc2)CC(/N=[N+]=[N@H])C3
InChi:	InChI=1S/C20H26N6O3/c21-19(28)16-9-5-11-25(16)20(29)17-12-15(23-24-22)13-26(17)18(27)10-4-8-14-6-2-1-3-7-14/h1-3,6-7,15-17,22H,4-5,8-13H2,(H-,21,28)/p+1/t15-,16-,17-/m0/s1
Definition date:	2012-10-01
Last modified:	2024-09-27
Release date:	2013-03-13
Identifier:	1-[(3S,5S)-5-({(2S)-2-[(Z)-hydroxy(imino)methyl]pyrrolidin-1-yl}carbonyl)-1-(4-phenylbutanoyl)pyrrolidin-3-yl]triaza-1,2-dien-2-ium

R28

R28
Name:	propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
Formula:	C32 H41 N7 O4
SMILES:	CCC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(n2)c3cn(C)c4ccccc34)c(OC)cc1N(C)CCN(C)C
InChi:	InChI=1S/C32H41N7O4/c1-9-29(40)34-24-16-25(28(42-8)17-27(24)38(6)15-14-37(4)5)35-32-33-18-22(31(41)43-20(2)3)30(36-32)23-19-39(7)26-13-11-10-12-21(23)26/h10-13,16-20H,9,14-15H2,1-8H3,(H,34,40)(H,33,35,36)
Synonyms:	Mobocertinib, bound form
Definition date:	2020-08-26
Last modified:	2024-09-27
Release date:	2022-02-23
Identifier:	propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate

ZRJ

ZRJ
Name:	tert-butyl (2S)-2-amino-2-(3,5-dimethoxyphenyl)acetate
Formula:	C14 H21 N O4
SMILES:	COc1cc(OC)cc(c1)[CH](N)C(=O)OC(C)(C)C
InChi:	InChI=1S/C14H21NO4/c1-14(2,3)19-13(16)12(15)9-6-10(17-4)8-11(7-9)18-5/h6-8,12H,15H2,1-5H3/t12-/m0/s1
Synonyms:	~{tert}-butyl 2-azanyl-2-(3,5-dimethoxyphenyl)ethanoate
Definition date:	2024-01-22
Last modified:	2024-09-27
Release date:	2024-04-17
Identifier:	~{tert}-butyl 2-azanyl-2-(3,5-dimethoxyphenyl)ethanoate

T2L

T2L
Name:	(1R,2S,5S)-N-{(1S,2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:	C30 H37 F4 N5 O5 S
SMILES:	FC(F)(F)C(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CCNC1=O)C(O)c1nc3c(F)cccc3s1)C2(C)C)C(C)(C)C
InChi:	InChI=1S/C30H37F4N5O5S/c1-28(2,3)22(38-27(44)30(32,33)34)26(43)39-12-14-18(29(14,4)5)20(39)24(42)36-16(11-13-9-10-35-23(13)41)21(40)25-37-19-15(31)7-6-8-17(19)45-25/h6-8,13-14,16,18,20-22,40H,9-12H2,1-5H3,(H,35,41)(H,36,42)(H,38,44)/t13-,14-,16-,18-,20-,21-,22+/m0/s1
Definition date:	2022-07-15
Last modified:	2024-09-27
Release date:	2022-09-21
Identifier:	(1R,2S,5S)-N-{(1S,2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

S99

S99
Name:	7-phenyl-1-(4-pyridin-2-yl-1,3-oxazol-2-yl)heptane-1,1-diol
Formula:	C21 H24 N2 O3
SMILES:	n3c(c1nc(oc1)C(O)(O)CCCCCCc2ccccc2)cccc3
InChi:	InChI=1S/C21H24N2O3/c24-21(25,14-8-2-1-4-10-17-11-5-3-6-12-17)20-23-19(16-26-20)18-13-7-9-15-22-18/h3,5-7,9,11-13,15-16,24-25H,1-2,4,8,10,14H2
Definition date:	2009-05-19
Last modified:	2024-09-27
Identifier:	7-phenyl-1-(4-pyridin-2-yl-1,3-oxazol-2-yl)heptane-1,1-diol

QO2

QO2
Name:	4,5-dimethylcatechol cysteine
Formula:	C11 H15 N O4 S
SMILES:	Cc1cc(O)c(O)c(SC[CH](N)C(O)=O)c1C
InChi:	InChI=1S/C11H15NO4S/c1-5-3-8(13)9(14)10(6(5)2)17-4-7(12)11(15)16/h3,7,13-14H,4,12H2,1-2H3,(H,15,16)/t7-/m0/s1
Definition date:	2020-07-08
Last modified:	2024-09-27
Release date:	2020-12-23
Identifier:	(2~{R})-2-azanyl-3-[2,3-dimethyl-5,6-bis(oxidanyl)phenyl]sulfanyl-propanoic acid

YBZ

YBZ
Name:	(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine
Formula:	C9 H7 N3 S
SMILES:	N=Cc1sc(nn1)c2ccccc2
InChi:	InChI=1S/C9H7N3S/c10-6-8-11-12-9(13-8)7-4-2-1-3-5-7/h1-6,10H/b10-6-
Definition date:	2023-06-13
Last modified:	2024-09-27
Release date:	2023-07-26
Identifier:	(5-phenyl-1,3,4-thiadiazol-2-yl)methanimine

T2M

T2M
Name:	TERT-BUTYL 2-CYANO-2-METHYLHYDRAZINECARBOXYLATE
Formula:	C7 H13 N3 O2
SMILES:	O=C(OC(C)(C)C)NN(C#N)C
InChi:	InChI=1S/C7H13N3O2/c1-7(2,3)12-6(11)9-10(4)5-8/h1-4H3,(H,9,11)
Definition date:	2005-02-07
Last modified:	2024-09-27
Identifier:	tert-butyl 2-cyano-2-methylhydrazinecarboxylate

O7D

O7D
Name:	4-methoxy-N-methyl-L-tryptophan
Formula:	C13 H16 N2 O3
SMILES:	CNC(Cc1cnc2cccc(c12)OC)C(=O)O
InChi:	InChI=1S/C13H16N2O3/c1-14-10(13(16)17)6-8-7-15-9-4-3-5-11(18-2)12(8)9/h3-5,7,10,14-15H,6H2,1-2H3,(H,16,17)/t10-/m0/s1
Definition date:	2019-06-17
Last modified:	2024-09-27
Release date:	2020-05-13
Identifier:	4-methoxy-N-methyl-L-tryptophan

NRL

NRL
Name:	N-[(3R,4R)-4-aminooxolan-3-yl]-N-[(4-amino-2-oxopyrimidin-1(2H)-yl)acetyl]glycine
Formula:	C12 H17 N5 O5
SMILES:	OC(=O)CN(C1COCC1N)C(=O)CN1C=CC(N)=NC1=O
InChi:	InChI=1S/C12H17N5O5/c13-7-5-22-6-8(7)17(4-11(19)20)10(18)3-16-2-1-9(14)15-12(16)21/h1-2,7-8H,3-6,13H2,(H,19,20)(H2,14,15,21)/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-[(4-amino-2-oxopyrimidin-1(2H)-yl)acetyl]glycine

NDP

NDP
Name:	NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Formula:	C21 H30 N7 O17 P3
SMILES:	NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
InChi:	InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	[[(2R,3S,4R,5R)-5-(3-aminocarbonyl-4H-pyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate

XYP

XYP
Name:	beta-D-xylopyranose
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-xylose
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	beta-D-xylopyranose

QO5

QO5
Name:	3,5-dimethylcatechol cysteine
Formula:	C11 H15 N O4 S
SMILES:	Cc1cc(C)c(SC[CH](N)C(O)=O)c(O)c1O
InChi:	InChI=1S/C11H15NO4S/c1-5-3-6(2)10(9(14)8(5)13)17-4-7(12)11(15)16/h3,7,13-14H,4,12H2,1-2H3,(H,15,16)/t7-/m0/s1
Definition date:	2020-07-08
Last modified:	2024-09-27
Release date:	2020-12-23
Identifier:	(2~{R})-2-azanyl-3-[4,6-dimethyl-2,3-bis(oxidanyl)phenyl]sulfanyl-propanoic acid

O7G

O7G
Name:	N,N-dimethyl-L-valine
Formula:	C7 H15 N O2
SMILES:	N(C)(C)C(C(=O)O)C(C)C
InChi:	InChI=1S/C7H15NO2/c1-5(2)6(7(9)10)8(3)4/h5-6H,1-4H3,(H,9,10)/t6-/m0/s1
Definition date:	2019-06-17
Last modified:	2024-09-27
Release date:	2020-05-13
Identifier:	N,N-dimethyl-L-valine

4I9

4I9
Name:	5-chloro-4-methylpyridin-3-yl 1H-indole-4-carboxylate
Formula:	C15 H11 Cl N2 O2
SMILES:	Cc1c(Cl)cncc1OC(=O)c1cccc2[NH]ccc12
InChi:	InChI=1S/C15H11ClN2O2/c1-9-12(16)7-17-8-14(9)20-15(19)11-3-2-4-13-10(11)5-6-18-13/h2-8,18H,1H3
Definition date:	2021-07-08
Last modified:	2024-09-27
Release date:	2021-09-29
Identifier:	5-chloro-4-methylpyridin-3-yl 1H-indole-4-carboxylate

PUB

PUB
Name:	PHYCOUROBILIN
Formula:	C33 H42 N4 O6
SMILES:	CCC1=C(C)C(=O)N[CH]1Cc2[nH]c(C=C3N=C(C[CH]4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
InChi:	InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-/t26-,27+/m1/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[[(2S)-3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(2R)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-pyrrol-3-yl]propanoic acid

R2E

R2E
Name:	1-[4-[4-[[3,4-bis(chloranyl)-2-fluoranyl-phenyl]amino]-7-methoxy-quinazolin-6-yl]oxypiperidin-1-yl]propan-1-one
Formula:	C23 H23 Cl2 F N4 O3
SMILES:	CCC(=O)N1CCC(CC1)Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC
InChi:	InChI=1S/C23H23Cl2FN4O3/c1-3-20(31)30-8-6-13(7-9-30)33-19-10-14-17(11-18(19)32-2)27-12-28-23(14)29-16-5-4-15(24)21(25)22(16)26/h4-5,10-13H,3,6-9H2,1-2H3,(H,27,28,29)
Synonyms:	Poziotinib, bound form
Definition date:	2020-08-26
Last modified:	2024-09-27
Release date:	2022-02-23
Identifier:	1-[4-[4-[[3,4-bis(chloranyl)-2-fluoranyl-phenyl]amino]-7-methoxy-quinazolin-6-yl]oxypiperidin-1-yl]propan-1-one

XYQ

XYQ
Name:	(2R,3R,4S,5R)-5-({[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]OXY}METHYL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL ACETATE
Formula:	C17 H25 N5 O15 P2
SMILES:	O=C(OC1OC(C(O)C1O)COP(=O)(O)OP(=O)(O)OCC4OC(n2c3ncnc(N)c3nc2)C(O)C4O)C
InChi:	InChI=1S/C17H25N5O15P2/c1-6(23)34-17-13(27)11(25)8(36-17)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/t7-,8-,10-,11-,12-,13-,16-,17+/m1/s1
Synonyms:	ACETYL-RIBOSYL-ADP
Definition date:	2006-07-13
Last modified:	2024-09-27
Identifier:	(2R,3R,4S,5R)-5-({[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2-yl acetate (non-preferred name)

S9E

S9E
Name:	6-(2-bromanylimidazol-1-yl)pyridine-3-carbaldehyde
Formula:	C9 H6 Br N3 O
SMILES:	Brc1nccn1c2ccc(C=O)cn2
InChi:	InChI=1S/C9H6BrN3O/c10-9-11-3-4-13(9)8-2-1-7(6-14)5-12-8/h1-6H
Definition date:	2020-11-12
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	6-(2-bromanylimidazol-1-yl)pyridine-3-carbaldehyde

NRO

NRO
Name:	3-[5-(2-nitropent-1-en-1-yl)furan-2-yl]benzoic acid
Formula:	C16 H15 N O5
SMILES:	[O-][N+](=O)/C(=Cc1oc(cc1)c2cccc(C(=O)O)c2)CCC
InChi:	InChI=1S/C16H15NO5/c1-2-4-13(17(20)21)10-14-7-8-15(22-14)11-5-3-6-12(9-11)16(18)19/h3,5-10H,2,4H2,1H3,(H,18,19)/b13-10-
Definition date:	2008-03-17
Last modified:	2024-09-27
Identifier:	3-{5-[(1Z)-2-nitropent-1-en-1-yl]furan-2-yl}benzoic acid

LCW

LCW
Name:	2-[4-[(6-ethenyl-9~{H}-purin-2-yl)amino]phenyl]ethanamide
Formula:	C15 H14 N6 O
SMILES:	NC(=O)Cc1ccc(Nc2nc3[nH]cnc3c(C=C)n2)cc1
InChi:	InChI=1S/C15H14N6O/c1-2-11-13-14(18-8-17-13)21-15(20-11)19-10-5-3-9(4-6-10)7-12(16)22/h2-6,8H,1,7H2,(H2,16,22)(H2,17,18,19,20,21)
Definition date:	2019-08-05
Last modified:	2024-09-27
Release date:	2020-06-17
Identifier:	2-[4-[(6-ethenyl-9~{H}-purin-2-yl)amino]phenyl]ethanamide

<106 107 108 109 110 111 112113114 115 116 117 118 119 120 121 >

243083

数据于2025-10-15公开中

PDB statistics

PDBj update info

Contact PDBj

numon