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: 55 件 BIRD

WJ9

WJ9
表記:	(3~{S})-~{N}-[4-methyl-3-[2-morpholin-4-yl-6-[[(2~{R})-1-oxidanylpropan-2-yl]amino]pyridin-4-yl]phenyl]-3-[2,2,2-tris(fluoranyl)ethyl]pyrrolidine-1-carboxamide
組成式:	C26 H34 F3 N5 O3
SMILES:	C[CH](CO)Nc1cc(cc(n1)N2CCOCC2)c3cc(NC(=O)N4CC[CH](C4)CC(F)(F)F)ccc3C
InChi:	InChI=1S/C26H34F3N5O3/c1-17-3-4-21(31-25(36)34-6-5-19(15-34)14-26(27,28)29)13-22(17)20-11-23(30-18(2)16-35)32-24(12-20)33-7-9-37-10-8-33/h3-4,11-13,18-19,35H,5-10,14-16H2,1-2H3,(H,30,32)(H,31,36)/t18-,19+/m1/s1
定義日:	2023-10-05
最終更新日:	2024-01-19
公開日:	2024-01-24
識別子（ID）:	(3~{S})-~{N}-[4-methyl-3-[2-morpholin-4-yl-6-[[(2~{R})-1-oxidanylpropan-2-yl]amino]pyridin-4-yl]phenyl]-3-[2,2,2-tris(fluoranyl)ethyl]pyrrolidine-1-carboxamide

TRP

TRP
表記:	TRYPTOPHAN
組成式:	C11 H12 N2 O2
SMILES:	O=C(O)C(N)Cc2c1ccccc1nc2
InChi:	InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
定義日:	1999-07-08
最終更新日:	2023-11-03
識別子（ID）:	L-tryptophan

81R

81R
表記:	(4R)-4,5-disulfanyl-L-norvaline
組成式:	C5 H11 N O2 S2
SMILES:	O=C(O)C(N)CC(S)CS
InChi:	InChI=1S/C5H11NO2S2/c6-4(5(7)8)1-3(10)2-9/h3-4,9-10H,1-2,6H2,(H,7,8)/t3-,4+/m1/s1
定義日:	2014-02-19
最終更新日:	2023-11-03
公開日:	2014-09-24
識別子（ID）:	(4R)-4,5-disulfanyl-L-norvaline

81S

81S
表記:	(4S)-4,5-disulfanyl-L-norvaline
組成式:	C5 H11 N O2 S2
SMILES:	O=C(O)C(N)CC(S)CS
InChi:	InChI=1S/C5H11NO2S2/c6-4(5(7)8)1-3(10)2-9/h3-4,9-10H,1-2,6H2,(H,7,8)/t3-,4-/m0/s1
定義日:	2014-02-19
最終更新日:	2023-11-03
公開日:	2014-09-24
識別子（ID）:	(4S)-4,5-disulfanyl-L-norvaline

O4L

O4L
表記:	N-(3-acetyl-2,5-dimethyl-1H-pyrrol-1-yl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide
組成式:	C17 H16 N4 O3
SMILES:	CC(=O)c1cc(C)n(NC(=O)C2=NNC(=O)c3ccccc32)c1C
InChi:	InChI=1S/C17H16N4O3/c1-9-8-14(11(3)22)10(2)21(9)20-17(24)15-12-6-4-5-7-13(12)16(23)19-18-15/h4-8H,1-3H3,(H,19,23)(H,20,24)
定義日:	2023-08-16
最終更新日:	2023-11-03
公開日:	2023-11-08
識別子（ID）:	N-(3-acetyl-2,5-dimethyl-1H-pyrrol-1-yl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide

OM0

OM0
表記:	(1R,2S,3R,4R)-5-bromo-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol
組成式:	C7 H11 Br O5
SMILES:	OC1C(CO)=C(Br)C(O)C(O)C1O
InChi:	InChI=1S/C7H11BrO5/c8-3-2(1-9)4(10)6(12)7(13)5(3)11/h4-7,9-13H,1H2/t4-,5+,6+,7+/m1/s1
別名:	C5a-bromo-valienide
定義日:	2022-05-12
最終更新日:	2023-03-31
公開日:	2023-04-05
識別子（ID）:	(1R,2S,3R,4R)-5-bromo-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol

K5R

K5R
表記:	6-cyclopropyl-N-[4-(dimethylcarbamoyl)pyridin-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
組成式:	C21 H21 N7 O2
SMILES:	O=C(Nc1cnccc1C(=O)N(C)C)c1nc(ccc1Nc1cncnc1)C1CC1
InChi:	InChI=1S/C21H21N7O2/c1-28(2)21(30)15-7-8-22-11-18(15)27-20(29)19-17(25-14-9-23-12-24-10-14)6-5-16(26-19)13-3-4-13/h5-13,25H,3-4H2,1-2H3,(H,27,29)
定義日:	2022-02-03
最終更新日:	2022-10-07
公開日:	2022-10-12
識別子（ID）:	6-cyclopropyl-N-[4-(dimethylcarbamoyl)pyridin-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide

6I2

6I2
表記:	{2-[(3-{[4-(2-{[(3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}phenyl)methyl]amino}ethyl)piperazin-1-yl]methyl}phenyl)ethynyl]-5-methyl-1-benzofuran-3-yl}acetic acid
組成式:	C46 H43 N3 O6
SMILES:	O=C(O)Cc1c2cc(C)ccc2oc1C#Cc1cccc(c1)CNCCN1CCN(CC1)Cc1cccc(c1)C#Cc1oc2ccc(C)cc2c1CC(=O)O
InChi:	InChI=1S/C46H43N3O6/c1-31-9-13-41-37(23-31)39(27-45(50)51)43(54-41)15-11-33-5-3-7-35(25-33)29-47-17-18-48-19-21-49(22-20-48)30-36-8-4-6-34(26-36)12-16-44-40(28-46(52)53)38-24-32(2)10-14-42(38)55-44/h3-10,13-14,23-26,47H,17-22,27-30H2,1-2H3,(H,50,51)(H,52,53)
定義日:	2021-08-05
最終更新日:	2022-08-05
公開日:	2022-08-10
識別子（ID）:	{2-[(3-{[4-(2-{[(3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}phenyl)methyl]amino}ethyl)piperazin-1-yl]methyl}phenyl)ethynyl]-5-methyl-1-benzofuran-3-yl}acetic acid

TGI

TGI
表記:	Tiagabine
組成式:	C20 H25 N O2 S2
SMILES:	Cc1ccsc1C(=CCCN1CCCC(C1)C(=O)O)c1sccc1C
InChi:	InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1
別名:	(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-en-1-yl]piperidine-3-carboxylic acid
定義日:	2021-10-20
最終更新日:	2022-06-03
公開日:	2022-06-08
識別子（ID）:	(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-en-1-yl]piperidine-3-carboxylic acid

J66

J66
表記:	2-oxidanylisoindole-1,3-dione
組成式:	C8 H5 N O3
SMILES:	ON1C(=O)c2ccccc2C1=O
InChi:	InChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)8(11)9(7)12/h1-4,12H
定義日:	2021-04-13
最終更新日:	2022-05-06
公開日:	2022-05-11
識別子（ID）:	2-oxidanylisoindole-1,3-dione

7U8

7U8
表記:	methyl 4-[5,6-bis(chloranyl)-1H-indol-3-yl]-3-(5-chloranyl-1H-indol-3-yl)-1H-pyrrole-2-carboxylate
組成式:	C22 H14 Cl3 N3 O2
SMILES:	COC(=O)c1[nH]cc(c2c[nH]c3cc(Cl)c(Cl)cc23)c1c4c[nH]c5ccc(Cl)cc45
InChi:	InChI=1S/C22H14Cl3N3O2/c1-30-22(29)21-20(14-8-26-18-3-2-10(23)4-11(14)18)15(9-28-21)13-7-27-19-6-17(25)16(24)5-12(13)19/h2-9,26-28H,1H3
別名:	Lynamicin B
定義日:	2021-10-26
最終更新日:	2022-02-25
公開日:	2022-03-02
識別子（ID）:	methyl 4-[5,6-bis(chloranyl)-1~{H}-indol-3-yl]-3-(5-chloranyl-1~{H}-indol-3-yl)-1~{H}-pyrrole-2-carboxylate

HV6

HV6
表記:	(Z)-4,4,5,5,5-pentakis(fluoranyl)-1-(4-methoxy-2-oxidanyl-phenyl)-3-oxidanyl-pent-2-en-1-one
組成式:	C12 H9 F5 O4
SMILES:	COc1ccc(c(O)c1)C(=O)C=C(O)C(F)(F)C(F)(F)F
InChi:	InChI=1S/C12H9F5O4/c1-21-6-2-3-7(8(18)4-6)9(19)5-10(20)11(13,14)12(15,16)17/h2-5,18,20H,1H3/b10-5-
定義日:	2021-02-05
最終更新日:	2021-08-13
公開日:	2021-08-18
識別子（ID）:	(~{Z})-4,4,5,5,5-pentakis(fluoranyl)-1-(4-methoxy-2-oxidanyl-phenyl)-3-oxidanyl-pent-2-en-1-one

UUT

UUT
表記:	(2S)-2-{[(2S)-2-{[(2S)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol
組成式:	C9 H20 O4
SMILES:	C[CH](O)CO[CH](C)CO[CH](C)CO
InChi:	InChI=1S/C9H20O4/c1-7(11)5-12-9(3)6-13-8(2)4-10/h7-11H,4-6H2,1-3H3/t7-,8-,9-/m0/s1
別名:	(2~{S})-2-[(2~{S})-2-[(2~{S})-2-oxidanylpropoxy]propoxy]propan-1-ol
定義日:	2021-03-23
最終更新日:	2021-07-09
公開日:	2021-07-14
識別子（ID）:	(2~{S})-2-[(2~{S})-2-[(2~{S})-2-oxidanylpropoxy]propoxy]propan-1-ol

UWT

UWT
表記:	(2R)-2-[(2S)-2-[(2S)-2-oxidanylpropoxy]propoxy]propan-1-ol
組成式:	C9 H20 O4
SMILES:	C[CH](O)CO[CH](C)CO[CH](C)CO
InChi:	InChI=1S/C9H20O4/c1-7(11)5-12-9(3)6-13-8(2)4-10/h7-11H,4-6H2,1-3H3/t7-,8+,9-/m0/s1
別名:	(2~{R})-2-[(2~{S})-2-[(2~{S})-2-oxidanylpropoxy]propoxy]propan-1-ol
定義日:	2021-03-24
最終更新日:	2021-07-09
公開日:	2021-07-14
識別子（ID）:	(2~{R})-2-[(2~{S})-2-[(2~{S})-2-oxidanylpropoxy]propoxy]propan-1-ol

IRF

IRF
表記:	1-DEOXY-1-(8-IODO-7-METHYL-2,4-DIOXO-3,4-DIHYDROBENZO[G]PTERIDIN-10(2H)-YL)-D-RIBITOL
組成式:	C16 H17 I N4 O6
SMILES:	Ic2cc1N(C3=NC(=O)NC(=O)C3=Nc1cc2C)CC(O)C(O)C(O)CO
InChi:	InChI=1S/C16H17IN4O6/c1-6-2-8-9(3-7(6)17)21(4-10(23)13(25)11(24)5-22)14-12(18-8)15(26)20-16(27)19-14/h2-3,10-11,13,22-25H,4-5H2,1H3,(H,20,26,27)/t10-,11+,13-/m0/s1
別名:	8-IODO-10-(D-RIBO-2,3,4,5-TETRAHYDROXYPENTYL)
定義日:	2006-08-01
最終更新日:	2021-03-13
識別子（ID）:	1-deoxy-1-(8-iodo-7-methyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-D-ribitol

1BO

1BO
表記:	1-BUTANOL
組成式:	C4 H10 O
SMILES:	OCCCC
InChi:	InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
別名:	BUTAN-1-OL
定義日:	2000-11-07
最終更新日:	2021-03-01
識別子（ID）:	butan-1-ol

1BU

1BU
表記:	1-{4-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea
組成式:	C29 H30 N8 O
SMILES:	O=C(Nc3ccc(Nc2ncnc1c2cc(N)cc1)cc3)Nc5cc(nn5c4cccc(c4)C)C(C)(C)C
InChi:	InChI=1S/C29H30N8O/c1-18-6-5-7-22(14-18)37-26(16-25(36-37)29(2,3)4)35-28(38)34-21-11-9-20(10-12-21)33-27-23-15-19(30)8-13-24(23)31-17-32-27/h5-17H,30H2,1-4H3,(H,31,32,33)(H2,34,35,38)
別名:	1-[4-(6-Amino-quinazolin-4-ylamino)-phenyl]-3-(5-tert-butyl-2-m-tolyl-2H-pyrazol-3-yl)-urea
定義日:	2008-11-05
最終更新日:	2021-03-01
識別子（ID）:	1-{4-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea

CRN

CRN
表記:	N-[(E)-AMINO(IMINO)METHYL]-N-METHYLGLYCINE
組成式:	C4 H9 N3 O2
SMILES:	O=C(O)CN(C(=[N@H])N)C
InChi:	InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
別名:	CREATINE
定義日:	2003-12-30
最終更新日:	2021-03-01
識別子（ID）:	N-carbamimidoyl-N-methylglycine

WH1

WH1
表記:	N-methyl-N-[2-(pyridin-2-yl)ethyl]benzamide
組成式:	C15 H16 N2 O
SMILES:	n1c(cccc1)CCN(C(=O)c2ccccc2)C
InChi:	InChI=1S/C15H16N2O/c1-17(12-10-14-9-5-6-11-16-14)15(18)13-7-3-2-4-8-13/h2-9,11H,10,12H2,1H3
定義日:	2020-10-30
最終更新日:	2020-11-06
公開日:	2020-11-11
識別子（ID）:	N-methyl-N-[2-(pyridin-2-yl)ethyl]benzamide

QPM

QPM
表記:	4-amino-2,2,6,6-tetramethylpiperidin-1-ol
組成式:	C9 H19 N2 O
SMILES:	N1([O-])C(C)(C)CC(CC1(C)C)N
InChi:	InChI=1S/C9H19N2O/c1-8(2)5-7(10)6-9(3,4)11(8)12/h7H,5-6,10H2,1-4H3/q-1
別名:	4-Amino-TEMPO
定義日:	2019-12-06
最終更新日:	2020-10-02
公開日:	2020-10-07
識別子（ID）:	4-amino-2,2,6,6-tetramethylpiperidin-1-olate

VKS

VKS
表記:	(3S,4S)-8-{6-amino-5-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrazin-2-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
組成式:	C18 H24 Cl N7 O S
SMILES:	c1cc(c(c(N)n1)Cl)Sc2ncc(nc2N)N4CCC3(C(C(OC3)C)N)CC4
InChi:	InChI=1S/C18H24ClN7OS/c1-10-14(20)18(9-27-10)3-6-26(7-4-18)12-8-24-17(16(22)25-12)28-11-2-5-23-15(21)13(11)19/h2,5,8,10,14H,3-4,6-7,9,20H2,1H3,(H2,21,23)(H2,22,25)/t10-,14+/m0/s1
定義日:	2020-08-24
最終更新日:	2020-09-18
公開日:	2020-09-23
識別子（ID）:	(3S,4S)-8-{6-amino-5-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrazin-2-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

3P9

3P9
表記:	(2S)-2-{[(2S)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol
組成式:	C9 H20 O4
SMILES:	O(C(CO)C)CC(OCC(O)C)C
InChi:	InChI=1S/C9H20O4/c1-7(11)5-12-9(3)6-13-8(2)4-10/h7-11H,4-6H2,1-3H3/t7-,8+,9+/m1/s1
別名:	Polypropyleneglycol
定義日:	2014-10-01
最終更新日:	2020-06-17
公開日:	2015-07-07
識別子（ID）:	(2S)-2-{[(2S)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol

EUG

EUG
表記:	2-methoxy-4-[(1E)-prop-1-en-1-yl]phenol
組成式:	C10 H12 O2
SMILES:	Oc1ccc(cc1OC)/C=C/C
InChi:	InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+
別名:	Isoeugenol
定義日:	1999-07-08
最終更新日:	2020-06-17
識別子（ID）:	2-methoxy-4-[(1E)-prop-1-en-1-yl]phenol

AQ4

AQ4
表記:	[6,7-BIS(2-METHOXY-ETHOXY)QUINAZOLINE-4-YL]-(3-ETHYNYLPHENYL)AMINE
組成式:	C22 H23 N3 O4
SMILES:	n2c1c(cc(OCCOC)c(OCCOC)c1)c(nc2)Nc3cc(C#C)ccc3
InChi:	InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
別名:	ERLOTINIB
定義日:	2002-06-26
最終更新日:	2020-06-17
識別子（ID）:	N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine

LT7

LT7
表記:	~{N}-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
組成式:	C13 H17 N3 O
SMILES:	CC(C)NCc1onc(n1)c2ccc(C)cc2
InChi:	InChI=1S/C13H17N3O/c1-9(2)14-8-12-15-13(16-17-12)11-6-4-10(3)5-7-11/h4-7,9,14H,8H2,1-3H3
定義日:	2019-03-13
最終更新日:	2020-04-24
公開日:	2020-04-29
識別子（ID）:	~{N}-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine

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