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6AT

6AT
Name:	2-(methylsulfanyl)adenosine 5'-(tetrahydrogen triphosphate)
Formula:	C11 H18 N5 O13 P3 S
SMILES:	O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(nc(SC)nc12)N)C(O)C3O
InChi:	InChI=1S/C11H18N5O13P3S/c1-33-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
Synonyms:	2-methylthio-adenosine-5'-triphosphate
Definition date:	2014-04-01
Last modified:	2021-03-01
Release date:	2014-04-30
Identifier:	2-(methylsulfanyl)adenosine 5'-(tetrahydrogen triphosphate)

LUF

LUF
Name:	(5S)-4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohex-1-en-1-yl)deca-3,7-dien-1-yl]-5-hydroxyfuran-2(5H)-one
Formula:	C25 H38 O3
SMILES:	O=C1OC(O)C(=C1)CC/C=C(C)CCC=C(/C)CCC2=C(C)CCCC2(C)C
InChi:	InChI=1S/C25H38O3/c1-18(11-7-13-21-17-23(26)28-24(21)27)9-6-10-19(2)14-15-22-20(3)12-8-16-25(22,4)5/h10-11,17,24,27H,6-9,12-16H2,1-5H3/b18-11+,19-10+/t24-/m0/s1
Synonyms:	Luffariellolide
Definition date:	2012-02-21
Last modified:	2021-03-01
Release date:	2012-09-28
Identifier:	(5S)-4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohex-1-en-1-yl)deca-3,7-dien-1-yl]-5-hydroxyfuran-2(5H)-one

LUR

LUR
Name:	{2-[(2-chloro-6-fluorophenyl)amino]-5-methylphenyl}acetic acid
Formula:	C15 H13 Cl F N O2
SMILES:	Clc2cccc(F)c2Nc1ccc(cc1CC(=O)O)C
InChi:	InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)
Synonyms:	Lumiracoxib
Definition date:	2012-12-26
Last modified:	2021-03-01
Release date:	2013-01-25
Identifier:	{2-[(2-chloro-6-fluorophenyl)amino]-5-methylphenyl}acetic acid

7JD

7JD
Name:	6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one
Formula:	C14 H9 F N2 O2
SMILES:	Oc1cc(cc2C(=O)NC=Nc12)c3ccc(F)cc3
InChi:	InChI=1S/C14H9FN2O2/c15-10-3-1-8(2-4-10)9-5-11-13(12(18)6-9)16-7-17-14(11)19/h1-7,18H,(H,16,17,19)
Synonyms:	6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one
Definition date:	2016-11-02
Last modified:	2021-03-01
Release date:	2017-11-22
Identifier:	6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one

7JM

7JM
Name:	6-(2-methylpyridin-3-yl)-8-oxidanyl-3~{H}-quinazolin-4-one
Formula:	C14 H11 N3 O2
SMILES:	Cc1ncccc1c2cc(O)c3N=CNC(=O)c3c2
InChi:	InChI=1S/C14H11N3O2/c1-8-10(3-2-4-15-8)9-5-11-13(12(18)6-9)16-7-17-14(11)19/h2-7,18H,1H3,(H,16,17,19)
Synonyms:	8-hydroxy-6-(2-methylpyridin-3-yl)-3H-quinazolin-4-one
Definition date:	2016-11-02
Last modified:	2021-03-01
Release date:	2017-11-22
Identifier:	6-(2-methylpyridin-3-yl)-8-oxidanyl-3~{H}-quinazolin-4-one

7JU

7JU
Name:	7-fluoranyl-6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one
Formula:	C14 H8 F2 N2 O2
SMILES:	Oc1c(F)c(cc2C(=O)NC=Nc12)c3ccc(F)cc3
InChi:	InChI=1S/C14H8F2N2O2/c15-8-3-1-7(2-4-8)9-5-10-12(13(19)11(9)16)17-6-18-14(10)20/h1-6,19H,(H,17,18,20)
Synonyms:	7-fluoro-6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one
Definition date:	2016-11-02
Last modified:	2021-03-01
Release date:	2017-11-22
Identifier:	7-fluoranyl-6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one

7JV

7JV
Name:	6-[2-(methoxymethyl)phenyl]-8-oxidanyl-1~{H}-quinazolin-4-one
Formula:	C16 H14 N2 O3
SMILES:	COCc1ccccc1c2cc(O)c3NC=NC(=O)c3c2
InChi:	InChI=1S/C16H14N2O3/c1-21-8-10-4-2-3-5-12(10)11-6-13-15(14(19)7-11)17-9-18-16(13)20/h2-7,9,19H,8H2,1H3,(H,17,18,20)
Synonyms:	8-hydroxy-6-[2-(methoxymethyl)phenyl]-3H-quinazolin-4-one
Definition date:	2016-11-02
Last modified:	2021-03-01
Release date:	2017-11-22
Identifier:	6-[2-(methoxymethyl)phenyl]-8-oxidanyl-1~{H}-quinazolin-4-one

LXL

LXL
Name:	1-ethyl-3-[2-methoxy-4-(5-methyl-4-{[(1S)-1-(pyridin-3-yl)butyl]amino}pyrimidin-2-yl)phenyl]urea
Formula:	C24 H30 N6 O2
SMILES:	CCNC(=O)Nc1ccc(cc1OC)c2ncc(C)c(n2)NC(CCC)c3cnccc3
InChi:	InChI=1S/C24H30N6O2/c1-5-8-19(18-9-7-12-25-15-18)28-22-16(3)14-27-23(30-22)17-10-11-20(21(13-17)32-4)29-24(31)26-6-2/h7,9-15,19H,5-6,8H2,1-4H3,(H2,26,29,31)(H,27,28,30)/t19-/m0/s1
Synonyms:	Lexibulin
Definition date:	2015-08-28
Last modified:	2021-03-01
Release date:	2015-11-04
Identifier:	1-ethyl-3-[2-methoxy-4-(5-methyl-4-{[(1S)-1-(pyridin-3-yl)butyl]amino}pyrimidin-2-yl)phenyl]urea

LY3

LY3
Name:	2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-4-(2H-TETRAZOL-5-YL)-BUTYRIC ACID
Formula:	C20 H21 N9 O4
SMILES:	O=C(O)C(NC(=O)c1ccc(cc1)CCc2cnc3N=C(NC(=O)c23)N)CCc4nnnn4
InChi:	InChI=1S/C20H21N9O4/c21-20-24-16-15(18(31)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(30)23-13(19(32)33)7-8-14-26-28-29-27-14/h1-2,4-5,9,13H,3,6-8H2,(H,23,30)(H,32,33)(H,26,27,28,29)(H4,21,22,24,25,31)/t13-/m0/s1
Synonyms:	LY341770
Definition date:	2001-08-24
Last modified:	2021-03-01
Identifier:	(2S)-2-[({4-[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl}carbonyl)amino]-4-(2H-tetrazol-5-yl)butanoic acid

LY9

LY9
Name:	L-arabinaric acid
Formula:	C5 H8 O7
SMILES:	O=C(O)C(O)C(O)C(O)C(=O)O
InChi:	InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)/t2-,3-/m1/s1
Synonyms:	L-Lyxarate
Definition date:	2010-09-27
Last modified:	2021-03-01
Identifier:	L-arabinaric acid

LYA

LYA
Name:	2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID
Formula:	C20 H21 N5 O6
SMILES:	O=C(O)C(NC(=O)c1ccc(cc1)CCc2cnc3NC(=NC(=O)c23)N)CCC(=O)O
InChi:	InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
Synonyms:	LY231514
Definition date:	2001-08-24
Last modified:	2021-03-01
Identifier:	N-({4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl}carbonyl)-L-glutamic acid

7LX

7LX
Name:	(2~{R})-2-(4-ethoxy-3-methoxy-phenyl)-2-(isoquinolin-6-ylamino)ethanoic acid
Formula:	C20 H20 N2 O4
SMILES:	CCOc1ccc(cc1OC)[CH](Nc2ccc3cnccc3c2)C(O)=O
InChi:	InChI=1S/C20H20N2O4/c1-3-26-17-7-5-14(11-18(17)25-2)19(20(23)24)22-16-6-4-15-12-21-9-8-13(15)10-16/h4-12,19,22H,3H2,1-2H3,(H,23,24)/t19-/m1/s1
Synonyms:	2-(4-ethoxy-3-methoxyphenyl)-2-(isoquinolin-6-ylamino)acetic acid
Definition date:	2016-12-13
Last modified:	2021-03-01
Release date:	2017-06-21
Identifier:	(2~{R})-2-(4-ethoxy-3-methoxy-phenyl)-2-(isoquinolin-6-ylamino)ethanoic acid

7M0

7M0
Name:	5,6-DIBROMOBENZOTRIAZOLE
Formula:	C6 H3 Br2 N3
SMILES:	Brc1cc2[nH]nnc2cc1Br
InChi:	InChI=1S/C6H3Br2N3/c7-3-1-5-6(2-4(3)8)10-11-9-5/h1-2H,(H,9,10,11)
Synonyms:	DIBROMO-2-BENZOTRIAZOLE
Definition date:	2016-11-18
Last modified:	2021-03-01
Release date:	2018-01-17
Identifier:	5,6-bis(bromanyl)-1~{H}-benzotriazole

M0E

M0E
Name:	MOENOMYCIN
Formula:	C69 H106 N5 O34 P
SMILES:	O=C(NC1=C(O)C=CC1=O)C6OC(OC2C(O)C(NC(=O)C)C(OC2C)OC4C(OC(OC3C(OC(=O)N)C(O)(C)C(OC3OP(=O)(O)OCC(OCC=C(/C)CC/C=C/C(C)(C)CCC(=C)/CC=C(/C)CCC=C(/C)C)C(=O)O)C(=O)N)C(NC(=O)C)C4O)COC5OC(C(O)C(O)C5O)CO)C(O)C(O)C6O
InChi:	InChI=1S/C69H106N5O34P/c1-30(2)15-14-17-31(3)18-19-33(5)22-25-68(9,10)24-13-12-16-32(4)23-26-96-41(61(90)91)29-98-109(94,95)108-66-56(57(107-67(71)92)69(11,93)58(106-66)59(70)88)105-63-44(73-36(8)77)47(82)54(40(101-63)28-97-64-51(86)48(83)45(80)39(27-75)100-64)103-62-43(72-35(7)76)46(81)53(34(6)99-62)102-65-52(87)49(84)50(85)55(104-65)60(89)74-42-37(78)20-21-38(42)79/h13,15,18,20-21,23-24,34,39-41,43-58,62-66,75,80-87,93H,5,12,14,16-17,19,22,25-29H2,1-4,6-11H3,(H2,70,88)(H2,71,92)(H,72,76)(H,73,77)(H,90,91)(H,94,95)(H2,74,78,79,89)/t34-,39-,40-,41-,43-,44-,45-,46-,47-,48+,49+,50-,51-,52-,53-,54-,55+,56-,57-,58-,62+,63+,64-,65-,66-,69+/m1/s1
Synonyms:	MOENOMYCIN
Definition date:	2007-02-12
Last modified:	2021-03-01
Identifier:	(2R)-3-{[(S)-{[(2R,3R,4R,5S,6S)-3-{[(2S,3R,4R,5S,6R)-3-(acetylamino)-5-{[(2S,3R,4R,5S,6R)-3-(acetylamino)-4-hydroxy-6-methyl-5-({(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenta-1,3-dien-1-yl)carbamoyl]tetrahydro-2H-pyran-2-yl}oxy)tetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl]oxy}-6-carbamoyl-4-(carbamoyloxy)-5-hydroxy-5-methyltetrahydro-2H-pyran-2-yl]oxy}(hydroxy)phosphoryl]oxy}-2-[(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraen-1-yl)oxy]propanoic acid (non-preferred name)

H37

H37
Name:	D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]-L-phenylalaninamide
Formula:	C25 H33 Cl N6 O3
SMILES:	ClCC(=O)C(NC(=O)C(NC(=O)C(N)Cc1ccccc1)Cc2ccccc2)CCCNC(=[N@H])N
InChi:	InChI=1S/C25H33ClN6O3/c26-16-22(33)20(12-7-13-30-25(28)29)31-24(35)21(15-18-10-5-2-6-11-18)32-23(34)19(27)14-17-8-3-1-4-9-17/h1-6,8-11,19-21H,7,12-16,27H2,(H,31,35)(H,32,34)(H4,28,29,30)/t19-,20+,21+/m1/s1
Synonyms:	FFRCK
Definition date:	2010-11-09
Last modified:	2021-03-01
Identifier:	D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]-L-phenylalaninamide

7PD

7PD
Name:	2-aminopteridine-4,7(3H,8H)-dione
Formula:	C6 H5 N5 O2
SMILES:	C2=NC=1C(=O)NC(=NC=1NC2=O)N
InChi:	InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)
Synonyms:	isoxanthopterin
Definition date:	2016-11-28
Last modified:	2021-03-01
Release date:	2020-12-16
Identifier:	2-aminopteridine-4,7(3H,8H)-dione

7PH

7PH
Name:	(1R)-2-(dodecanoyloxy)-1-[(phosphonooxy)methyl]ethyl tetradecanoate
Formula:	C29 H57 O8 P
SMILES:	O=P(O)(OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC)O
InChi:	InChI=1S/C29H57O8P/c1-3-5-7-9-11-13-14-16-18-20-22-24-29(31)37-27(26-36-38(32,33)34)25-35-28(30)23-21-19-17-15-12-10-8-6-4-2/h27H,3-26H2,1-2H3,(H2,32,33,34)/t27-/m1/s1
Synonyms:	PHOSPHATIDIC ACID
Definition date:	2008-04-28
Last modified:	2021-03-01
Identifier:	(1R)-2-(dodecanoyloxy)-1-[(phosphonooxy)methyl]ethyl tetradecanoate

7S1

7S1
Name:	N-cyano-N'-[(1R)-1-phenylethyl]-N''-quinolin-5-ylguanidine
Formula:	C19 H17 N5
SMILES:	C(NC#N)(NC(C)c1ccccc1)=Nc3c2cccnc2ccc3
InChi:	InChI=1S/C19H17N5/c1-14(15-7-3-2-4-8-15)23-19(22-13-20)24-18-11-5-10-17-16(18)9-6-12-21-17/h2-12,14H,1H3,(H2,22,23,24)/t14-/m1/s1
Synonyms:	antagonist A804598
Definition date:	2016-12-02
Last modified:	2021-03-01
Release date:	2017-01-04
Identifier:	N-cyano-N'-[(1R)-1-phenylethyl]-N''-quinolin-5-ylguanidine

7S4

7S4
Name:	N-{(1R)-1-[N''-cyano-N'-(quinolin-5-yl)carbamimidamido]-2,2-dimethylpropyl}-2-(3,4-dimethoxyphenyl)acetamide
Formula:	C26 H30 N6 O3
SMILES:	c1(cc(c(OC)cc1)OC)CC(NC(C(C)(C)C)NC(=N/C#N)Nc2cccc3c2cccn3)=O
InChi:	InChI=1S/C26H30N6O3/c1-26(2,3)24(31-23(33)15-17-11-12-21(34-4)22(14-17)35-5)32-25(29-16-27)30-20-10-6-9-19-18(20)8-7-13-28-19/h6-14,24H,15H2,1-5H3,(H,31,33)(H2,29,30,32)/t24-/m0/s1
Synonyms:	antagonist A740003
Definition date:	2016-12-02
Last modified:	2021-03-01
Release date:	2017-01-11
Identifier:	N-{(1R)-1-[N''-cyano-N'-(quinolin-5-yl)carbamimidamido]-2,2-dimethylpropyl}-2-(3,4-dimethoxyphenyl)acetamide

H8G

H8G
Name:	N,N-diethyl-N'-[(8alpha)-6-methyl-9,10-didehydroergolin-8-yl]urea
Formula:	C20 H26 N4 O
SMILES:	CCN(CC)C(=O)NC3C=C2c4cccc1c4c(cn1)CC2N(C)C3
InChi:	InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18+/m0/s1
Synonyms:	lisuride
Definition date:	2018-06-15
Last modified:	2021-03-01
Release date:	2018-08-29
Identifier:	N,N-diethyl-N'-[(8alpha)-6-methyl-9,10-didehydroergolin-8-yl]urea

H8J

H8J
Name:	(8alpha)-N-[(2S)-1-hydroxybutan-2-yl]-1,6-dimethyl-9,10-didehydroergoline-8-carboxamide
Formula:	C21 H27 N3 O2
SMILES:	CCC(CO)NC(=O)C3C=C2c4cccc1c4c(cn1C)CC2N(C)C3
InChi:	InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15+,19-/m1/s1
Synonyms:	methysergide
Definition date:	2018-06-15
Last modified:	2021-03-01
Release date:	2018-08-29
Identifier:	(8alpha)-N-[(2S)-1-hydroxybutan-2-yl]-1,6-dimethyl-9,10-didehydroergoline-8-carboxamide

H8M

H8M
Name:	(1S)-1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-beta-carboline
Formula:	C21 H23 Cl N2 O2
SMILES:	COc4ccc(CC1c2c(CCN1)c3cc(C)ccc3n2)c(c4OC)Cl
InChi:	InChI=1S/C21H23ClN2O2/c1-12-4-6-16-15(10-12)14-8-9-23-17(20(14)24-16)11-13-5-7-18(25-2)21(26-3)19(13)22/h4-7,10,17,23-24H,8-9,11H2,1-3H3/t17-/m0/s1
Synonyms:	LY266097
Definition date:	2018-06-15
Last modified:	2021-03-01
Release date:	2018-08-29
Identifier:	(1S)-1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-beta-carboline

7VJ

7VJ
Name:	2-amino-6-(methylamino)-5-nitrosopyrimidin-4(3H)-one
Formula:	C5 H7 N5 O2
SMILES:	N(=O)C1=C(N=C(N)NC1=O)NC
InChi:	InChI=1S/C5H7N5O2/c1-7-3-2(10-12)4(11)9-5(6)8-3/h1H3,(H4,6,7,8,9,11)
Synonyms:	6-METHYLAMINO-5-NITROSOISOCYTOSINE
Definition date:	2016-12-08
Last modified:	2021-03-01
Release date:	2017-12-06
Identifier:	2-amino-6-(methylamino)-5-nitrosopyrimidin-4(3H)-one

7WB

7WB
Name:	(2Z)-2-indol-3-ylidene-3H-1,3-thiazole
Formula:	C11 H8 N2 S1
SMILES:	N1C=CSC1=C2C=Nc3ccccc23
InChi:	InChI=1S/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,12H/b11-9+
Synonyms:	Camalexin
Definition date:	2015-06-15
Last modified:	2021-03-01
Release date:	2016-06-29
Identifier:	(2Z)-2-indol-3-ylidene-3H-1,3-thiazole

B4Q

B4Q
Name:	2-(1~{H}-benzimidazol-2-yl)-~{N}-[[4-(2-ethylphenyl)-3-methyl-phenyl]methyl]ethanamine
Formula:	C25 H27 N3
SMILES:	CCc1ccccc1c2ccc(CNCCc3[nH]c4ccccc4n3)cc2C
InChi:	InChI=1S/C25H27N3/c1-3-20-8-4-5-9-22(20)21-13-12-19(16-18(21)2)17-26-15-14-25-27-23-10-6-7-11-24(23)28-25/h4-13,16,26H,3,14-15,17H2,1-2H3,(H,27,28)
Synonyms:	CAM4739
Definition date:	2017-09-09
Last modified:	2021-03-01
Release date:	2018-02-28
Identifier:	2-(1~{H}-benzimidazol-2-yl)-~{N}-[[4-(2-ethylphenyl)-3-methyl-phenyl]methyl]ethanamine

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