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4MP

4MP
Name:	1-(4-METHOXYBENZOYL)-2-PYRROLIDINONE
Formula:	C12 H13 N O3
SMILES:	O=C2N(C(=O)c1ccc(OC)cc1)CCC2
InChi:	InChI=1S/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3
Synonyms:	ANIRACETAM
Definition date:	2005-08-15
Last modified:	2020-05-26
Identifier:	1-[(4-methoxyphenyl)carbonyl]pyrrolidin-2-one

1F0

1F0
Name:	[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazol-1-yl]{4-[3-(methylsulfonyl)propyl]piperazin-1-yl}methanone
Formula:	C38 H48 Cl2 N4 O4 S
SMILES:	O=C(N1CCN(CCCS(=O)(=O)C)CC1)N4C(=NC(c2ccc(Cl)cc2)(C4(c3ccc(Cl)cc3)C)C)c5ccc(cc5OCC)C(C)(C)C
InChi:	InChI=1S/C38H48Cl2N4O4S/c1-8-48-33-26-29(36(2,3)4)14-19-32(33)34-41-37(5,27-10-15-30(39)16-11-27)38(6,28-12-17-31(40)18-13-28)44(34)35(45)43-23-21-42(22-24-43)20-9-25-49(7,46)47/h10-19,26H,8-9,20-25H2,1-7H3/t37-,38+/m0/s1
Synonyms:	RO5045337
Definition date:	2013-01-10
Last modified:	2020-05-26
Release date:	2013-02-15
Identifier:	[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazol-1-yl]{4-[3-(methylsulfonyl)propyl]piperazin-1-yl}methanone

1J1

1J1
Name:	N~6~-[(2R)-3,4-dihydro-2H-pyrrol-2-ylcarbonyl]-L-lysine
Formula:	C11 H19 N3 O3
SMILES:	O=C(NCCCCC(C(=O)O)N)C1N=CCC1
InChi:	InChI=1S/C11H19N3O3/c12-8(11(16)17)4-1-2-6-14-10(15)9-5-3-7-13-9/h7-9H,1-6,12H2,(H,14,15)(H,16,17)/t8-,9+/m0/s1
Synonyms:	pyrroline-carboxy-lysine
Definition date:	2013-02-11
Last modified:	2020-05-26
Release date:	2013-06-12
Identifier:	N~6~-[(2R)-3,4-dihydro-2H-pyrrol-2-ylcarbonyl]-L-lysine

1C6

1C6
Name:	6-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-benzimidazole
Formula:	C17 H19 N3 O2 S
SMILES:	n2c1ccc(OC)cc1nc2SCc3ncc(c(OC)c3C)C
InChi:	InChI=1S/C17H19N3O2S/c1-10-8-18-15(11(2)16(10)22-4)9-23-17-19-13-6-5-12(21-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
Synonyms:	omeprazole
Definition date:	2013-04-29
Last modified:	2020-05-26
Release date:	2013-07-10
Identifier:	6-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-benzimidazole

0JZ

0JZ
Name:	(4R,11R,18R)-4,11,18-tri(propan-2-yl)-6,13,20-triselena-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,15~]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
Formula:	C24 H30 N6 O3 Se3
SMILES:	O=C3NC(c1[se]cc(n1)C(=O)NC(c4nc(C(=O)NC(c2[se]cc3n2)C(C)C)c[se]4)C(C)C)C(C)C
InChi:	InChI=1S/C24H30N6O3Se3/c1-10(2)16-22-25-14(7-34-22)20(32)29-18(12(5)6)24-27-15(9-36-24)21(33)30-17(11(3)4)23-26-13(8-35-23)19(31)28-16/h7-12,16-18H,1-6H3,(H,28,31)(H,29,32)(H,30,33)/t16-,17-,18-/m1/s1
Synonyms:	cyclic-tris-(R)-valineselenazole
Definition date:	2009-02-06
Last modified:	2020-05-26
Identifier:	(4R,11R,18R)-4,11,18-tri(propan-2-yl)-6,13,20-triselena-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,15~]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione

0PY

0PY
Name:	pyridine
Formula:	C5 H5 N
SMILES:	n1ccccc1
InChi:	InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H
Synonyms:	Azabenzene
Definition date:	2009-04-09
Last modified:	2020-05-26
Identifier:	pyridine

794

794
Name:	2-[(CARBOXYCARBONYL)(1-NAPHTHYL)AMINO]BENZOIC ACID
Formula:	C19 H13 N O5
SMILES:	O=C(N(c2c1ccccc1ccc2)c3ccccc3C(=O)O)C(=O)O
InChi:	InChI=1S/C19H13NO5/c21-17(19(24)25)20(16-10-4-3-9-14(16)18(22)23)15-11-5-7-12-6-1-2-8-13(12)15/h1-11H,(H,22,23)(H,24,25)
Synonyms:	COMPOUND 5
Definition date:	2003-01-30
Last modified:	2020-05-26
Identifier:	2-[(carboxycarbonyl)(naphthalen-1-yl)amino]benzoic acid

2PM

2PM
Name:	N-[2-(BENZHYDRYLOXY)ETHYL]-N,N-DIMETHYLAMINE
Formula:	C17 H21 N O
SMILES:	O(CCN(C)C)C(c1ccccc1)c2ccccc2
InChi:	InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
Synonyms:	DIPHENHYDRAMINE
Definition date:	2005-08-30
Last modified:	2020-05-26
Identifier:	2-(diphenylmethoxy)-N,N-dimethylethanamine

2Y5

2Y5
Name:	(2R)-1-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Formula:	C47 H84 O16 P2
SMILES:	O=C(OCC(OC(=O)CCCC=C/CC=C/CC=C/CC=C/CCCCC)COP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)O)C(O)C1O)CCCCCCCCCCCCCCCCC
InChi:	InChI=1S/C47H84O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)46(43(51)45(47)53)62-64(54,55)56/h11,13,17,19,22,24,28,30,39,42-47,50-53H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b13-11-,19-17-,24-22-,30-28-/t39-,42-,43+,44-,45-,46+,47+/m1/s1
Synonyms:	Phosphatidylinositol-4-phosphate
Definition date:	2014-05-12
Last modified:	2020-05-26
Release date:	2015-07-29
Identifier:	(2R)-1-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

3ZP

3ZP
Name:	2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-5-[(2S,4R,5S,6S)-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-3-oxidanyl-oxan-2-yl]oxy-16-ethyl-15-[[(2R,3R,4R,5S,6R)-3-methoxy-6-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxymethyl]-5,9,13-trimethyl-4-oxidanyl-2,10-bis(oxidanylidene)-1-oxacyclohexadeca-11,13-dien-7-yl]ethanal
Formula:	C45 H75 N O17
SMILES:	O=C4C=CC(=CC(COC1OC(C(O)C(O)C1OC)C)C(OC(=O)CC(O)C(C)C(OC3OC(C)C(OC2OC(C)C(O)C(O)(C)C2)C(N(C)C)C3O)C(CC=O)CC4C)CC)C
InChi:	InChI=1S/C45H75NO17/c1-12-32-29(21-57-44-41(56-11)38(53)36(51)25(5)59-44)17-22(2)13-14-30(48)23(3)18-28(15-16-47)39(24(4)31(49)19-33(50)61-32)63-43-37(52)35(46(9)10)40(26(6)60-43)62-34-20-45(8,55)42(54)27(7)58-34/h13-14,16-17,23-29,31-32,34-44,49,51-55H,12,15,18-21H2,1-11H3/b14-13+,22-17+/t23-,24+,25-,26-,27+,28+,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43+,44-,45-/m1/s1
Synonyms:	Macrocin
Definition date:	2014-12-17
Last modified:	2020-05-26
Release date:	2015-03-11
Identifier:	[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-{[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-2-O-methyl-beta-D-allopyranoside

486

486
Name:	11-(4-DIMETHYLAMINO-PHENYL)-17-HYDROXY-13-METHYL-17-PROP-1-YNYL-1,2,6,7,8,11,12,13,14,15,16,17-DODEC AHYDRO-CYCLOPENTA[A]PHENANTHREN-3-ONE
Formula:	C29 H35 N O2
SMILES:	O=C5C=C4C(=C3C(c1ccc(N(C)C)cc1)CC2(C(CCC2(C#CC)O)C3CC4)C)CC5
InChi:	InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1
Synonyms:	RU-486
Definition date:	2002-12-27
Last modified:	2020-05-26
Identifier:	(11beta,17beta)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-prop-1-yn-1-ylestra-4,9-dien-3-one

1PS

1PS
Name:	3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE
Formula:	C8 H11 N O3 S
SMILES:	[O-]S(=O)(=O)CCC[n+]1ccccc1
InChi:	InChI=1S/C8H11NO3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
Synonyms:	1-(3-SULFOPROPYL) PYRIDINIUM
Definition date:	2003-11-14
Last modified:	2020-05-26
Identifier:	3-pyridinium-1-ylpropane-1-sulfonate

1SY

1SY
Name:	cGAMP
Formula:	C20 H24 N10 O13 P2
SMILES:	O=C7N=C(N)Nc1c7ncn1C5OC6COP(=O)(O)OC4C(OC(n2c3ncnc(N)c3nc2)C4O)COP(=O)(OC5C6O)O
InChi:	InChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)12-7(41-18)2-39-45(36,37)43-13-10(31)6(1-38-44(34,35)42-12)40-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
Synonyms:	2',3' cGAMP
Definition date:	2013-05-24
Last modified:	2020-05-26
Release date:	2013-06-12
Identifier:	2-amino-9-[(2R,5R,7R,8R,10S,12aR,14R,15R,15aS,16R)-14-(6-amino-9H-purin-9-yl)-2,10,15,16-tetrahydroxy-2,10-dioxidooctahydro-12H-5,8-methanofuro[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecin-7-yl]-3,9-dihydro-6H-purin-6-one

1WE

1WE
Name:	(2S)-1-phenylpropan-2-amine
Formula:	C9 H13 N
SMILES:	NC(Cc1ccccc1)C
InChi:	InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1
Synonyms:	Dextroamphetamine
Definition date:	2013-07-05
Last modified:	2020-05-26
Release date:	2013-12-11
Identifier:	(2S)-1-phenylpropan-2-amine

0XW

0XW
Name:	(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidinium-2-carboxylate
Formula:	C7 H13 N O3
SMILES:	O=C([O-])C1[N+](C)(C)CC(O)C1
InChi:	InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1
Synonyms:	Betonicine
Definition date:	2012-09-17
Last modified:	2020-05-26
Release date:	2012-10-05
Identifier:	(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidinium-2-carboxylate

0ZO

0ZO
Name:	N-(3-carboxypropanoyl)-L-alanyl-L-alanyl-N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]-L-prolinamide
Formula:	C25 H35 Cl N4 O7
SMILES:	O=C(NC(Cc1ccccc1)C(O)CCl)C2N(C(=O)C(NC(=O)C(NC(=O)CCC(=O)O)C)C)CCC2
InChi:	InChI=1S/C25H35ClN4O7/c1-15(27-21(32)10-11-22(33)34)23(35)28-16(2)25(37)30-12-6-9-19(30)24(36)29-18(20(31)14-26)13-17-7-4-3-5-8-17/h3-5,7-8,15-16,18-20,31H,6,9-14H2,1-2H3,(H,27,32)(H,28,35)(H,29,36)(H,33,34)/t15-,16-,18-,19-,20+/m0/s1
Synonyms:	AAPF-chloromethylketone
Definition date:	2009-01-13
Last modified:	2020-05-26
Identifier:	N-(3-carboxypropanoyl)-L-alanyl-L-alanyl-N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]-L-prolinamide

142

142
Name:	CARBIDOPA
Formula:	C10 H14 N2 O4
SMILES:	O=C(O)C(NN)(Cc1cc(O)c(O)cc1)C
InChi:	InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1
Synonyms:	KINSON
Definition date:	2001-08-23
Last modified:	2020-05-26
Identifier:	(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazino-2-methylpropanoic acid

16C

16C
Name:	N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)PALMITAMIDE
Formula:	C34 H67 N O3
SMILES:	O=C(NC(CO)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCCCCCCCCCC
InChi:	InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1
Synonyms:	C16-CERAMIDE
Definition date:	2005-11-28
Last modified:	2020-05-26
Identifier:	N-[(1S,2R,3E)-2-hydroxy-1-(hydroxymethyl)heptadec-3-en-1-yl]hexadecanamide

18C

18C
Name:	N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)STEARAMIDE
Formula:	C36 H71 N O3
SMILES:	O=C(NC(CO)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC
InChi:	InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,34-35,38-39H,3-28,30,32-33H2,1-2H3,(H,37,40)/b31-29+/t34-,35+/m0/s1
Synonyms:	C18-CERAMIDE
Definition date:	2007-07-16
Last modified:	2020-05-26
Identifier:	N-[(1S,2R,3E)-2-hydroxy-1-(hydroxymethyl)heptadec-3-en-1-yl]octadecanamide

53Q

53Q
Name:	Clomifene
Formula:	C26 H28 Cl N O
SMILES:	C(Oc1ccc(cc1)C(=C(/c2ccccc2)Cl)c3ccccc3)CN(CC)CC
InChi:	InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+
Synonyms:	1-[(E)-2-chloro-1,2-diphenylethenyl]-4-methoxybenzene
Definition date:	2015-07-22
Last modified:	2020-05-26
Release date:	2015-08-19
Identifier:	2-{4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy}-N,N-diethylethan-1-amine

55B

55B
Name:	4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenol
Formula:	C11 H14 O4
SMILES:	COc1cc(cc(c1O)OC)C=CCO
InChi:	InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+
Synonyms:	Sinapyl alcohol
Definition date:	2015-07-27
Last modified:	2020-05-26
Release date:	2015-09-16
Identifier:	4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenol

572

572
Name:	4-[2-(HYDROXYMETHYL)PYRIMIDIN-4-YL]-N,N-DIMETHYLPIPERAZINE-1-SULFONAMIDE
Formula:	C11 H19 N5 O3 S
SMILES:	O=S(=O)(N2CCN(c1nc(ncc1)CO)CC2)N(C)C
InChi:	InChI=1S/C11H19N5O3S/c1-14(2)20(18,19)16-7-5-15(6-8-16)11-3-4-12-10(9-17)13-11/h3-4,17H,5-9H2,1-2H3
Synonyms:	CP-166572
Definition date:	2003-09-15
Last modified:	2020-05-26
Identifier:	4-[2-(hydroxymethyl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-sulfonamide

5BX

5BX
Name:	(5S)-5-[(1R)-1-(1H-indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4(5H)-one
Formula:	C14 H15 N3 O2
SMILES:	CNC=1OC(C(N=1)=O)C(c2c3c(nc2)cccc3)C
InChi:	InChI=1S/C14H15N3O2/c1-8(12-13(18)17-14(15-2)19-12)10-7-16-11-6-4-3-5-9(10)11/h3-8,12,16H,1-2H3,(H,15,17,18)/t8-,12+/m1/s1
Synonyms:	Indolemycin
Definition date:	2015-09-03
Last modified:	2020-05-26
Release date:	2015-11-18
Identifier:	(5S)-5-[(1R)-1-(1H-indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4(5H)-one

A0D

A0D
Name:	N-adamantan-2-yl-1-ethyl-D-prolinamide
Formula:	C17 H28 N2 O
SMILES:	O=C(NC3C1CC2CC(C1)CC3C2)C4N(CC)CCC4
InChi:	InChI=1S/C17H28N2O/c1-2-19-5-3-4-15(19)17(20)18-16-13-7-11-6-12(9-13)10-14(16)8-11/h11-16H,2-10H2,1H3,(H,18,20)/t11-,12+,13-,14+,15-,16-/m1/s1
Synonyms:	PF-877423
Definition date:	2011-04-19
Last modified:	2020-05-26
Identifier:	1-ethyl-N-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]-D-prolinamide

A3B

A3B
Name:	D-VINYLGLYCINE
Formula:	C4 H7 N O2
SMILES:	[O-]C(=O)C(C=C)[NH3+]
InChi:	InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2-3H,1,5H2,(H,6,7)/t3-/m1/s1
Synonyms:	2-AMMONIOBUT-3-ENOATE
Definition date:	2004-08-29
Last modified:	2020-05-26
Identifier:	(2R)-2-ammoniobut-3-enoate

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