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IPA

IPA
Name:	ISOPROPYL ALCOHOL
Formula:	C3 H8 O
SMILES:	OC(C)C
InChi:	InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3
Synonyms:	2-PROPANOL
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	propan-2-ol

152

152
Name:	CARNITINE
Formula:	C7 H16 N O3
SMILES:	O=C(O)CC(O)C[N+](C)(C)C
InChi:	InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1
Synonyms:	(3-CARBOXY-2-(R)-HYDROXY-PROPYL)-TRIMETHYL-AMMONIUM
Definition date:	2002-12-19
Last modified:	2021-03-01
Identifier:	(2R)-3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium

IPY

IPY
Name:	IMIDAZOLE-PYRROLE POLYAMIDE
Formula:	C31 H42 N11 O5
SMILES:	O=C(Nc3cc(C(=O)Nc2cc(C(=O)Nc1cc(C(=O)NCCC(=O)NCCC[NH+](C)C)n(c1)C)n(c2)C)n(c3)C)c4nccn4C
InChi:	InChI=1S/C31H41N11O5/c1-38(2)12-7-9-32-26(43)8-10-34-28(44)23-14-20(17-40(23)4)35-29(45)24-15-21(18-41(24)5)36-30(46)25-16-22(19-42(25)6)37-31(47)27-33-11-13-39(27)3/h11,13-19H,7-10,12H2,1-6H3,(H,32,43)(H,34,44)(H,35,45)(H,36,46)(H,37,47)/p+1
Synonyms:	IMIDAZOLE-PYRROLE-PYRROLE-PYRROLE-BETA ALANINE-DIMETHYLAMINO PROPYLAMIDE
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	N,N-dimethyl-3-({N-[(1-methyl-4-{[(1-methyl-4-{[(1-methyl-4-{[(1-methyl-1H-imidazol-2-yl)carbonyl]amino}-1H-pyrrol-2-yl)carbonyl]amino}-1H-pyrrol-2-yl)carbonyl]amino}-1H-pyrrol-2-yl)carbonyl]-beta-alanyl}amino)propan-1-aminium

IPZ

IPZ
Name:	2-ISOPROPYL-3-METHOXYPYRAZINE
Formula:	C8 H12 N2 O
SMILES:	O(c1nccnc1C(C)C)C
InChi:	InChI=1S/C8H12N2O/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3
Synonyms:	2-METHOXY-3-ISOPROPYLPYRAZINE
Definition date:	2003-09-16
Last modified:	2021-03-01
Identifier:	2-methoxy-3-(1-methylethyl)pyrazine

IQB

IQB
Name:	N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLINE SULFONAMIDE
Formula:	C20 H20 Br N3 O2 S
SMILES:	Brc1ccc(cc1)C=CCNCCNS(=O)(=O)c2cccc3c2ccnc3
InChi:	InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/b3-2+
Synonyms:	H-89
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	N-(2-{[(2E)-3-(4-bromophenyl)prop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide

16N

16N
Name:	2,3-dihydro-1H-indene
Formula:	C9 H10
SMILES:	c1cccc2c1CCC2
InChi:	InChI=1S/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2
Synonyms:	indan
Definition date:	2012-10-22
Last modified:	2021-03-01
Release date:	2013-10-30
Identifier:	2,3-dihydro-1H-indene

16R

16R
Name:	(methylsulfanyl)benzene
Formula:	C7 H8 S
SMILES:	CSc1ccccc1
InChi:	InChI=1S/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
Synonyms:	methyl phenyl sulfide
Definition date:	2012-10-22
Last modified:	2021-03-01
Release date:	2013-10-30
Identifier:	(methylsulfanyl)benzene

16Z

16Z
Name:	(2S,3S,4R,5S)-2-(4-methoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol
Formula:	C13 H19 N O3
SMILES:	OC2C(c1ccc(OC)cc1)N(C)C(C)C2O
InChi:	InChI=1S/C13H19NO3/c1-8-12(15)13(16)11(14(8)2)9-4-6-10(17-3)7-5-9/h4-8,11-13,15-16H,1-3H3/t8-,11-,12+,13-/m0/s1
Synonyms:	4-epi-(+)-Codonopsinine
Definition date:	2013-03-08
Last modified:	2021-03-01
Release date:	2013-09-18
Identifier:	(2S,3S,4R,5S)-2-(4-methoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol

173

173
Name:	BENZOYL-FORMIC ACID
Formula:	C8 H6 O3
SMILES:	O=C(C(=O)O)c1ccccc1
InChi:	InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)
Synonyms:	OXO(PHENYL)ACETIC ACID
Definition date:	2004-04-09
Last modified:	2021-03-01
Identifier:	oxo(phenyl)acetic acid

IS3

IS3
Name:	Isopentenyl Diphosphate Beta-S
Formula:	C5 H14 O6 P2 S
SMILES:	O=P(O)(OP(=O)(OCCC(C)C)O)S
InChi:	InChI=1S/C5H14O6P2S/c1-5(2)3-4-10-12(6,7)11-13(8,9)14/h5H,3-4H2,1-2H3,(H,6,7)(H2,8,9,14)
Synonyms:	O-(3-methylbutyl) trihydrogen thiodiphosphate
Definition date:	2009-10-21
Last modified:	2021-03-01
Identifier:	O-(3-methylbutyl) trihydrogen thiodiphosphate

ISC

ISC
Name:	(5S,6S)-5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid
Formula:	C10 H10 O6
SMILES:	O=C(O)C1=CC=CC(O/C(C(=O)O)=C)C1O
InChi:	InChI=1S/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1
Synonyms:	ISOCHORISMIC ACID
Definition date:	2003-01-15
Last modified:	2021-03-01
Identifier:	(5S,6S)-5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid

17S

17S
Name:	N-({(2E)-2-[(4-methoxyphenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine
Formula:	C15 H21 N3 O6 S
SMILES:	S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C/c2ccc(OC)cc2
InChi:	InChI=1S/C15H21N3O6S/c1-23-9-4-2-8(3-5-9)6-16-18-15(25)17-14-13(22)12(21)11(20)10(7-19)24-14/h2-6,10-14,19-22H,7H2,1H3,(H2,17,18,25)/b16-6+/t10-,11-,12+,13-,14-/m1/s1
Synonyms:	4-methoxybenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone
Definition date:	2010-05-03
Last modified:	2021-03-01
Identifier:	N-{[(2E)-2-(4-methoxybenzylidene)hydrazinyl]carbothioyl}-beta-D-glucopyranosylamine

180

180
Name:	2-(S)-[N-(3-PYRIDYLSULFONYL)AMINO]-3-[[2-CARBONYL-5-[2-(PIPERIDIN-4-YL)ETHYL]-THIENO[2,3-B]THIOPHENEYL]AMINO]-PROPIONIC ACID
Formula:	C22 H26 N4 O5 S3
SMILES:	O=S(=O)(c1cccnc1)NC(C(=O)O)CNC(=O)c2sc3sc(cc3c2)CCC4CCNCC4
InChi:	InChI=1S/C22H26N4O5S3/c27-20(25-13-18(21(28)29)26-34(30,31)17-2-1-7-24-12-17)19-11-15-10-16(32-22(15)33-19)4-3-14-5-8-23-9-6-14/h1-2,7,10-12,14,18,23,26H,3-6,8-9,13H2,(H,25,27)(H,28,29)/t18-/m1/s1
Synonyms:	MERCK L739758
Definition date:	2004-07-20
Last modified:	2021-03-01
Identifier:	3-({[5-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-2-yl]carbonyl}amino)-N-(pyridin-3-ylsulfonyl)-D-alanine

ISY

ISY
Name:	3-methylbut-3-enylsulfanyl(phosphonooxy)phosphinic acid
Formula:	C5 H12 O6 P2 S
SMILES:	O=P(O)(OP(=O)(O)SCCC(=C)C)O
InChi:	InChI=1S/C5H12O6P2S/c1-5(2)3-4-14-13(9,10)11-12(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)
Synonyms:	Isopentyl S-Thiolodiphosphate
Definition date:	2010-11-08
Last modified:	2021-03-01
Identifier:	S-(3-methylbut-3-en-1-yl) trihydrogen thiodiphosphate

184

184
Name:	6-[HYDROXY-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTALEN-2-YL)-METHYL]-NAPHTALENE-2-CARBOXYLIC ACID
Formula:	C26 H28 O3
SMILES:	O=C(O)c2ccc1cc(ccc1c2)C(O)c3ccc4c(c3)C(CCC4(C)C)(C)C
InChi:	InChI=1S/C26H28O3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15,23,27H,11-12H2,1-4H3,(H,28,29)/t23-/m0/s1
Synonyms:	BMS184394
Definition date:	2000-08-08
Last modified:	2021-03-01
Identifier:	6-[(S)-hydroxy(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]naphthalene-2-carboxylic acid

18S

18S
Name:	N-({(2E)-2-[(4-methylphenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine
Formula:	C15 H21 N3 O5 S
SMILES:	S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C/c2ccc(cc2)C
InChi:	InChI=1S/C15H21N3O5S/c1-8-2-4-9(5-3-8)6-16-18-15(24)17-14-13(22)12(21)11(20)10(7-19)23-14/h2-6,10-14,19-22H,7H2,1H3,(H2,17,18,24)/b16-6+/t10-,11-,12+,13-,14-/m1/s1
Synonyms:	4-methylbenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone
Definition date:	2010-05-03
Last modified:	2021-03-01
Identifier:	N-{[(2E)-2-(4-methylbenzylidene)hydrazinyl]carbothioyl}-beta-D-glucopyranosylamine

ITQ

ITQ
Name:	1,2,3,4-Tetrahydrogen Staurosporine
Formula:	C28 H28 N4 O3
SMILES:	O=C4N=Cc3c2c1ccccc1n7c2c5n(c6c(c5c34)CCCC6)C8OC7(C)C(OC)C(NC)C8
InChi:	InChI=1S/C28H28N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h5,7,9,11,13,17,20,26,29H,4,6,8,10,12H2,1-3H3/t17-,20-,26-,28+/m1/s1
Synonyms:	Staurosporine Analogue - AFN941
Definition date:	2013-03-14
Last modified:	2021-03-01
Release date:	2013-03-27
Identifier:	(5S,6R,7R,9R)-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,10,11,12,13-octahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one

5VO

5VO
Name:	6-oxidanylidene-6-phenyl-hexanoic acid
Formula:	C12 H14 O3
SMILES:	OC(=O)CCCCC(=O)c1ccccc1
InChi:	InChI=1S/C12H14O3/c13-11(8-4-5-9-12(14)15)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,14,15)
Synonyms:	5-Benzoylpentanoic Acid
Definition date:	2015-12-10
Last modified:	2021-03-01
Release date:	2015-12-23
Identifier:	6-oxidanylidene-6-phenyl-hexanoic acid

5VQ

5VQ
Name:	2-Propen-1-ol
Formula:	C3 H6 O
SMILES:	OCC=C
InChi:	InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2
Synonyms:	allyl alcohol
Definition date:	2015-12-11
Last modified:	2021-03-01
Release date:	2016-04-06
Identifier:	prop-2-en-1-ol

IVV

IVV
Name:	N-(3-methylbutanoyl)-L-valyl-N-{(1R)-1-[(R)-(2-ethoxy-2-oxoethyl)(hydroxy)phosphoryl]-3-methylbutyl}-L-valinamide
Formula:	C24 H46 N3 O7 P
SMILES:	O=P(O)(C(NC(=O)C(NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C)CC(C)C)CC(=O)OCC
InChi:	InChI=1S/C24H46N3O7P/c1-10-34-20(29)13-35(32,33)19(12-15(4)5)26-23(30)22(17(8)9)27-24(31)21(16(6)7)25-18(28)11-14(2)3/h14-17,19,21-22H,10-13H2,1-9H3,(H,25,28)(H,26,30)(H,27,31)(H,32,33)/t19-,21+,22+/m1/s1
Synonyms:	PHOSPHINIC ACID ANALOGUE OF STATIN (IVA)-VAL-VAL-STA(P)-O-ET
Definition date:	2010-10-28
Last modified:	2021-03-01
Identifier:	N-(3-methylbutanoyl)-L-valyl-N-{(1R)-1-[(R)-(2-ethoxy-2-oxoethyl)(hydroxy)phosphoryl]-3-methylbutyl}-L-valinamide

IWD

IWD
Name:	2-AMINO-3-(5-IODO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID
Formula:	C7 H8 I N3 O4
SMILES:	O=C(O)C(N)CN1C=C(I)C(=O)NC1=O
InChi:	InChI=1S/C7H8IN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1
Synonyms:	IODO-WILLARDIINE
Definition date:	2002-09-18
Last modified:	2021-03-01
Identifier:	3-(5-iodo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alanine

5YB

5YB
Name:	N-(4-carbamimidoylbenzoyl)-beta-alanyl-L-alpha-aspartyl-L-phenylalanine
Formula:	C24 H27 N5 O7
SMILES:	C(c1ccc(C(=N)N)cc1)(=O)NCCC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)O
InChi:	InChI=1S/C24H27N5O7/c25-21(26)15-6-8-16(9-7-15)22(33)27-11-10-19(30)28-17(13-20(31)32)23(34)29-18(24(35)36)12-14-4-2-1-3-5-14/h1-9,17-18H,10-13H2,(H3,25,26)(H,27,33)(H,28,30)(H,29,34)(H,31,32)(H,35,36)/t17-,18-/m0/s1
Synonyms:	Ro-435054
Definition date:	2016-01-05
Last modified:	2021-03-01
Release date:	2016-02-03
Identifier:	N-(4-carbamimidoylbenzoyl)-beta-alanyl-L-alpha-aspartyl-L-phenylalanine

IXM

IXM
Name:	(Z)-1H,1'H-[2,3']BIINDOLYLIDENE-3,2'-DIONE-3-OXIME
Formula:	C16 H11 N3 O2
SMILES:	O=C2C(c1ccccc1N2)=C4C(=NO)c3ccccc3N4
InChi:	InChI=1S/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,17,21H,(H,18,20)/b15-13-,19-14+
Synonyms:	INDIRUBIN-3'-MONOXIME
Definition date:	2003-08-06
Last modified:	2021-03-01
Identifier:	(2Z,3E)-2,3'-biindole-2',3(1H,1'H)-dione 3-oxime

IXO

IXO
Name:	4-(4,5-dihydro-1,2-oxazol-3-yloxy)-N,N,N-trimethylbut-2-yn-1-aminium
Formula:	C10 H17 N2 O2
SMILES:	C(#CCOC1=NOCC1)C[N+](C)(C)C
InChi:	InChI=1S/C10H17N2O2/c1-12(2,3)7-4-5-8-13-10-6-9-14-11-10/h6-9H2,1-3H3/q+1
Synonyms:	Iperoxo
Definition date:	2013-09-20
Last modified:	2021-03-01
Release date:	2013-11-27
Identifier:	4-(4,5-dihydro-1,2-oxazol-3-yloxy)-N,N,N-trimethylbut-2-yn-1-aminium

607

607
Name:	2-(2'-AMINO-5-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-OXIDO-1,1'-BIPHENYL-3-YL)SUCCINATE
Formula:	C24 H19 N5 O5
SMILES:	[O-]C(=O)CC(C([O-])=O)c4cc(c2nc1cc(ccc1n2)C(=[NH2+])N)c([O-])c(c3ccccc3N)c4
InChi:	InChI=1S/C24H21N5O5/c25-17-4-2-1-3-13(17)15-7-12(14(24(33)34)10-20(30)31)8-16(21(15)32)23-28-18-6-5-11(22(26)27)9-19(18)29-23/h1-9,14,32H,10,25H2,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)/p-2/t14-/m1/s1
Synonyms:	CRA_18607
Definition date:	2003-03-14
Last modified:	2021-03-01
Identifier:	(2R)-2-(2'-amino-5-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-6-oxidobiphenyl-3-yl)butanedioate

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