Chemie クエリの検索結果 - 日本蛋白質構造データバンク

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PDB ウェブページステータス検索化合物検索: 39836 件 BIRD

CIE

CIE
表記:	2-[[[[(4-CHLORO-6-METHOXY-2-PYRIMIDINYL)AMINO]CARBONYL]AMINO]SULFONYL]BENZOIC ACID ETHYL ESTER
組成式:	C15 H15 Cl N4 O6 S
SMILES:	O=C(Nc1nc(OC)cc(Cl)n1)NS(=O)(=O)c2ccccc2C(=O)OCC
InChi:	InChI=1S/C15H15ClN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)
別名:	CHLORIMURON ETHYL
定義日:	2002-11-01
最終更新日:	2021-03-01
識別子（ID）:	ethyl 2-{[(4-chloro-6-methoxypyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate

CIO

CIO
表記:	CILOMILAST
組成式:	C20 H25 N O4
SMILES:	O=C(O)C3CCC(C#N)(c2cc(OC1CCCC1)c(OC)cc2)CC3
InChi:	InChI=1S/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)/t14-,20-
別名:	CIS-4-CYANO-4-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]CYCLOHEXANECARBOXYLIC ACID
定義日:	2004-10-18
最終更新日:	2021-03-01
識別子（ID）:	cis-4-cyano-4-[3-(cyclopentyloxy)-4-methoxyphenyl]cyclohexanecarboxylic acid

XIY

XIY
表記:	2-HYDROXYMETHYL-BENZOIMIDAZOLE
組成式:	C8 H8 N2 O
SMILES:	OCc2nc1ccccc1n2
InChi:	InChI=1S/C8H8N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-4,11H,5H2,(H,9,10)
別名:	1H-BENZIMIDAZOL-2-YLMETHANOL
定義日:	2010-07-01
最終更新日:	2021-03-01
識別子（ID）:	1H-benzimidazol-2-ylmethanol

XIZ

XIZ
表記:	(E)-PYRIDIN-4-YL-ACRYLIC ACID
組成式:	C8 H7 N O2
SMILES:	O=C(O)C=Cc1ccncc1
InChi:	InChI=1S/C8H7NO2/c10-8(11)2-1-7-3-5-9-6-4-7/h1-6H,(H,10,11)/b2-1+
別名:	(2E)-3-PYRIDIN-4-YLPROP-2-ENOIC ACID
定義日:	2010-07-01
最終更新日:	2021-03-01
識別子（ID）:	(2E)-3-pyridin-4-ylprop-2-enoic acid

CIX

CIX
表記:	N-[(benzyloxy)carbonyl]-L-leucyl-N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-L-leucinamide
組成式:	C25 H42 B N3 O6
SMILES:	O=C(NC(B(O)O)CC(C)C)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CC(C)C
InChi:	InChI=1S/C25H42BN3O6/c1-16(2)12-20(24(31)29-22(26(33)34)14-18(5)6)27-23(30)21(13-17(3)4)28-25(32)35-15-19-10-8-7-9-11-19/h7-11,16-18,20-22,33-34H,12-15H2,1-6H3,(H,27,30)(H,28,32)(H,29,31)/t20-,21-,22-/m0/s1
別名:	MG262
定義日:	2012-08-02
最終更新日:	2021-03-01
公開日:	2013-06-26
識別子（ID）:	N-[(benzyloxy)carbonyl]-L-leucyl-N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-L-leucinamide

CIZ

CIZ
表記:	(~{Z})-2-methylbut-2-enedioic acid
組成式:	C5 H6 O4
SMILES:	O=C(O)C(C)=[C@H]C(O)=O
InChi:	InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
別名:	CITRACONATE
定義日:	2016-07-18
最終更新日:	2021-03-01
公開日:	2016-07-27
識別子（ID）:	(2Z)-2-methylbut-2-enedioic acid

617

617
表記:	2-{[(4-CHLOROPHENOXY)ACETYL]AMINO}BENZOIC ACID
組成式:	C15 H12 Cl N O4
SMILES:	Clc2ccc(OCC(=O)Nc1ccccc1C(=O)O)cc2
InChi:	InChI=1S/C15H12ClNO4/c16-10-5-7-11(8-6-10)21-9-14(18)17-13-4-2-1-3-12(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)
別名:	2-(2-(4-CHLOROPHENOXY)ACETAMIDO)BENZOIC ACID
定義日:	2007-06-26
最終更新日:	2021-03-01
識別子（ID）:	2-{[(4-chlorophenoxy)acetyl]amino}benzoic acid

CJX

CJX
表記:	(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2S,3S,4R,6S)-4,6-bis(azanyl)-3-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-oxidanyl-cyclohexyl]oxy-oxane-3,4,5-triol
組成式:	C18 H35 N3 O12
SMILES:	NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH]2O)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C18H35N3O12/c19-2-6-8(23)10(25)12(27)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)11(26)9(24)7(3-22)31-18/h4-18,22-29H,1-3,19-21H2/t4-,5+,6+,7+,8+,9+,10-,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1
別名:	3"-deamino-3"-hydroxykanamycin A
定義日:	2019-04-25
最終更新日:	2021-03-01
公開日:	2020-04-15
識別子（ID）:	(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(aminomethyl)-6-[(1~{R},2~{S},3~{S},4~{R},6~{S})-4,6-bis(azanyl)-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-oxidanyl-cyclohexyl]oxy-oxane-3,4,5-triol

CK0

CK0
表記:	(2S,3R,4S,5S,6R)-2-[(1S,2S,3R,4S,6R)-3-[(2R,3R,4R,5S,6R)-6-(aminomethyl)-3-azanyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-4,6-bis(azanyl)-2-oxidanyl-cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
組成式:	C18 H36 N4 O11
SMILES:	NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH]2O)[CH](N)[CH](O)[CH]1O
InChi:	InChI=1S/C18H36N4O11/c19-2-6-9(24)11(26)8(22)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)12(27)10(25)7(3-23)31-18/h4-18,23-29H,1-3,19-22H2/t4-,5+,6+,7+,8+,9+,10+,11+,12-,13+,14-,15+,16-,17+,18+/m0/s1
別名:	3"-deamino-3"-hydroxykanamycin B
定義日:	2019-04-25
最終更新日:	2021-03-01
公開日:	2020-04-15
識別子（ID）:	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(1~{S},2~{S},3~{R},4~{S},6~{R})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(aminomethyl)-3-azanyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-4,6-bis(azanyl)-2-oxidanyl-cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

CK9

CK9
表記:	2-{[(2-{[(1R)-1-(HYDROXYMETHYL)PROPYL]AMINO}-9-ISOPROPYL-9H-PURIN-6-YL)AMINO]METHYL}PHENOL
組成式:	C19 H26 N6 O2
SMILES:	n1c(c2ncn(c2nc1NC(CC)CO)C(C)C)NCc3ccccc3O
InChi:	InChI=1S/C19H26N6O2/c1-4-14(10-26)22-19-23-17(20-9-13-7-5-6-8-15(13)27)16-18(24-19)25(11-21-16)12(2)3/h5-8,11-12,14,26-27H,4,9-10H2,1-3H3,(H2,20,22,23,24)/t14-/m1/s1
別名:	OLOMOUCINE II
定義日:	2005-09-08
最終更新日:	2021-03-01
識別子（ID）:	2-({[2-{[(1R)-1-(hydroxymethyl)propyl]amino}-9-(1-methylethyl)-9H-purin-6-yl]amino}methyl)phenol

CKA

CKA
表記:	7-Chlorokynurenic acid
組成式:	C10 H6 Cl N O3
SMILES:	c1cc(cc2c1C(C=C(C(O)=O)N2)=O)Cl
InChi:	InChI=1S/C10H6ClNO3/c11-5-1-2-6-7(3-5)12-8(10(14)15)4-9(6)13/h1-4H,(H,12,13)(H,14,15)
別名:	7-CKA
定義日:	2015-07-02
最終更新日:	2021-03-01
公開日:	2015-12-29
識別子（ID）:	7-chloro-4-oxo-1,4-dihydroquinoline-2-carboxylic acid

CKT

CKT
表記:	Cys-ketimine
組成式:	C11 H15 N2 O7 P S
SMILES:	Cc1c(c(c(cn1)COP(O)(=O)O)CN=C(C(O)=O)CS)O
InChi:	InChI=1S/C11H15N2O7PS/c1-6-10(14)8(3-13-9(5-22)11(15)16)7(2-12-6)4-20-21(17,18)19/h2,14,22H,3-5H2,1H3,(H,15,16)(H2,17,18,19)/b13-9+
別名:	(2Z)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-3-sulfanylpropanoic acid
定義日:	2019-02-18
最終更新日:	2021-03-01
公開日:	2019-07-03
識別子（ID）:	(2Z)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-3-sulfanylpropanoic acid

CL6

CL6
表記:	1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE
組成式:	C22 H17 Cl N2
SMILES:	Clc1ccccc1C(c2ccccc2)(c3ccccc3)n4ccnc4
InChi:	InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H
別名:	CLOTRIMAZOLE
定義日:	2006-10-26
最終更新日:	2021-03-01
識別子（ID）:	1-[(2-chlorophenyl)(diphenyl)methyl]-1H-imidazole

CLI

CLI
表記:	3-(2-CARBOXY-ETHYL)-4,6-DICHLORO-1H-INDOLE-2-CARBOXYLIC ACID
組成式:	C12 H9 Cl2 N O4
SMILES:	Clc1cc2c(c(Cl)c1)c(c(C(=O)O)n2)CCC(=O)O
InChi:	InChI=1S/C12H9Cl2NO4/c13-5-3-7(14)10-6(1-2-9(16)17)11(12(18)19)15-8(10)4-5/h3-4,15H,1-2H2,(H,16,17)(H,18,19)
別名:	MDL-29951
定義日:	2002-04-12
最終更新日:	2021-03-01
識別子（ID）:	3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid

CLQ

CLQ
表記:	N4-(7-CHLORO-QUINOLIN-4-YL)-N1,N1-DIETHYL-PENTANE-1,4-DIAMINE
組成式:	C18 H26 Cl N3
SMILES:	Clc1cc2nccc(c2cc1)NC(C)CCCN(CC)CC
InChi:	InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/t14-/m1/s1
別名:	CHLOROQUINE
定義日:	1999-07-08
最終更新日:	2021-03-01
識別子（ID）:	(4R)-N~4~-(7-chloroquinolin-4-yl)-N~1~,N~1~-diethylpentane-1,4-diamine

CLS

CLS
表記:	CEPHALOTHIN
組成式:	C16 H16 N2 O6 S2
SMILES:	O=C2N1C(=C(CSC1C2NC(=O)Cc3sccc3)COC(=O)C)C(=O)O
InChi:	InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1
別名:	3-ACETOXYMETHYL-8-OXO-7-(2-THIOPHEN-2-YL-ACETYLAMINO)-5-THIA-1-AZA-BICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID
定義日:	2002-02-07
最終更新日:	2021-03-01
識別子（ID）:	(6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-[(thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

CLU

CLU
表記:	2,6-DICHLORO-N-IMIDAZOLIDIN-2-YLIDENEANILINE
組成式:	C9 H9 Cl2 N3
SMILES:	Clc2c(N=C1/NCCN1)c(Cl)ccc2
InChi:	InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)
別名:	CLONIDINE
定義日:	2007-05-01
最終更新日:	2021-03-01
識別子（ID）:	2,6-dichloro-N-imidazolidin-2-ylideneaniline

XMP

XMP
表記:	XANTHOSINE-5'-MONOPHOSPHATE
組成式:	C10 H14 N4 O9 P
SMILES:	O=C3Nc1c([nH+]cn1C2OC(C(O)C2O)COP(=O)(O)O)C(=O)N3
InChi:	InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/p+1/t3-,5-,6-,9-/m1/s1
別名:	5-MONOPHOSPHATE-9-BETA-D-RIBOFURANOSYL XANTHINE
定義日:	1999-07-12
最終更新日:	2021-03-01
識別子（ID）:	5'-xanthylic acid

XN3

XN3
表記:	N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(BENZO[1,3]DIOXOL-5-YLMETHYL)-PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE
組成式:	C38 H48 N4 O6
SMILES:	O=C(NC2c1ccccc1CC2O)C(Cc3ccccc3)CC(O)CN4C(C(=O)NC(C)(C)C)CN(CC4)Cc5ccc6OCOc6c5
InChi:	InChI=1S/C38H48N4O6/c1-38(2,3)40-37(46)31-23-41(21-26-13-14-33-34(18-26)48-24-47-33)15-16-42(31)22-29(43)19-28(17-25-9-5-4-6-10-25)36(45)39-35-30-12-8-7-11-27(30)20-32(35)44/h4-14,18,28-29,31-32,35,43-44H,15-17,19-24H2,1-3H3,(H,39,45)(H,40,46)/t28-,29+,31+,32-,35+/m1/s1
別名:	ANALOGUE OF INDINAVIR DRUG
定義日:	2001-11-02
最終更新日:	2021-03-01
識別子（ID）:	(2S)-4-(1,3-benzodioxol-5-ylmethyl)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide (non-preferred name)

CN3

CN3
表記:	(2R,5S,11R,14R)-5,8,11-trihydroxy-2-(nonanoyloxy)-5,11-dioxido-16-oxo-14-[(propanoyloxy)methyl]-4,6,10,12,15-pentaoxa-5,11-diphosphanonadec-1-yl undecanoate
組成式:	C36 H68 O17 P2
SMILES:	O=C(OC(COP(=O)(OCC(O)COP(=O)(O)OCC(OC(=O)CCC)COC(=O)CC)O)COC(=O)CCCCCCCCCC)CCCCCCCC
InChi:	InChI=1S/C36H68O17P2/c1-5-9-11-13-15-16-18-19-22-34(39)47-27-32(53-36(41)23-20-17-14-12-10-6-2)29-51-55(44,45)49-25-30(37)24-48-54(42,43)50-28-31(26-46-33(38)8-4)52-35(40)21-7-3/h30-32,37H,5-29H2,1-4H3,(H,42,43)(H,44,45)/t30-,31-,32-/m1/s1
別名:	CARDIOLIPIN
定義日:	2008-04-30
最終更新日:	2021-03-01
識別子（ID）:	(2R,5S,11R,14R)-5,8,11-trihydroxy-2-(nonanoyloxy)-5,11-dioxido-16-oxo-14-[(propanoyloxy)methyl]-4,6,10,12,15-pentaoxa-5,11-diphosphanonadec-1-yl undecanoate

CN5

CN5
表記:	(5S,11R)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-4,6,10,12,16-pentaoxa-5,11-diphosphaoctadec-1-yl pentadecanoate
組成式:	C26 H52 O13 P2
SMILES:	O=C(OCCCOP(=O)(OCC(O)COP(=O)(O)OCCCOC(=O)C)O)CCCCCCCCCCCCCC
InChi:	InChI=1S/C26H52O13P2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-26(29)35-19-16-21-37-41(32,33)39-23-25(28)22-38-40(30,31)36-20-15-18-34-24(2)27/h25,28H,3-23H2,1-2H3,(H,30,31)(H,32,33)/t25-/m0/s1
別名:	CARDIOLIPIN
定義日:	2008-04-28
最終更新日:	2021-03-01
識別子（ID）:	(5S,11R)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-4,6,10,12,16-pentaoxa-5,11-diphosphaoctadec-1-yl pentadecanoate

XOC

XOC
表記:	N-phenothiazin-10-yl-2-piperidin-1-yl-ethanamide
組成式:	C19 H21 N3 O S
SMILES:	O=C(CN1CCCCC1)NN2c3ccccc3Sc4ccccc24
InChi:	InChI=1S/C19H21N3OS/c23-19(14-21-12-6-1-7-13-21)20-22-15-8-2-4-10-17(15)24-18-11-5-3-9-16(18)22/h2-5,8-11H,1,6-7,12-14H2,(H,20,23)
別名:	FD44
定義日:	2015-07-27
最終更新日:	2021-03-01
公開日:	2017-01-25
識別子（ID）:	N-phenothiazin-10-yl-2-piperidin-1-yl-ethanamide

XOG

XOG
表記:	(2E,6E)-2,6-dimethylocta-2,6-dienedial
組成式:	C10 H14 O2
SMILES:	O=C[C@H]=C(C)CC[C@H]=C(C)C=O
InChi:	InChI=1S/C10H14O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-8H,3-4H2,1-2H3/b9-6+,10-5+
別名:	8-oxogeranial
定義日:	2015-07-27
最終更新日:	2021-03-01
公開日:	2015-11-04
識別子（ID）:	(2E,6E)-2,6-dimethylocta-2,6-dienedial

CNQ

CNQ
表記:	3-(4-CHLOROPHENYL)QUINOXALINE-5-CARBOXAMIDE
組成式:	C15 H10 Cl N3 O
SMILES:	Clc3ccc(c1nc2c(cccc2nc1)C(=O)N)cc3
InChi:	InChI=1S/C15H10ClN3O/c16-10-6-4-9(5-7-10)13-8-18-12-3-1-2-11(15(17)20)14(12)19-13/h1-8H,(H2,17,20)
別名:	2-(4-CHLOROPHENYL)-5-QUINOXALINECARBOXAMIDE
定義日:	2004-08-25
最終更新日:	2021-03-01
識別子（ID）:	3-(4-chlorophenyl)quinoxaline-5-carboxamide

CNR

CNR
表記:	(2S)-2-CHLOROPROPANOIC ACID
組成式:	C3 H5 Cl O2
SMILES:	ClC(C(=O)O)C
InChi:	InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/t2-/m0/s1
別名:	2-MONOCHLOROPRAPANATE
定義日:	2006-10-27
最終更新日:	2021-03-01
識別子（ID）:	(2S)-2-chloropropanoic acid

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