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PDB ウェブページステータス検索化合物検索: 39822 件 BIRD

UGH

UGH
表記:	WR-1065
組成式:	C5 H14 N2 S
SMILES:	NCCCNCCS
InChi:	InChI=1S/C5H14N2S/c6-2-1-3-7-4-5-8/h7-8H,1-6H2
定義日:	2021-02-16
最終更新日:	2021-11-26
公開日:	2021-12-01
識別子（ID）:	2-(3-azanylpropylamino)ethanethiol

X8Y

X8Y
表記:	(1S,2S,3R,4S,5S)-5-({6-[(4-azido-2-nitrophenyl)amino]hexyl}amino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
組成式:	C19 H30 N6 O7
SMILES:	N(C1CC(C(C(C1O)O)O)(CO)O)CCCCCCNc2c([N+](=O)[O-])cc(cc2)N=[N+]=[N-]
InChi:	InChI=1S/C19H30N6O7/c20-24-23-12-5-6-13(15(9-12)25(31)32)21-7-3-1-2-4-8-22-14-10-19(30,11-26)18(29)17(28)16(14)27/h5-6,9,14,16-18,21-22,26-30H,1-4,7-8,10-11H2/t14-,16-,17+,18-,19-/m0/s1
定義日:	2020-12-06
最終更新日:	2021-11-26
公開日:	2021-12-01
識別子（ID）:	(1S,2S,3R,4S,5S)-5-({6-[(4-azido-2-nitrophenyl)amino]hexyl}amino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

VKZ

VKZ
表記:	4-[2-(4-azanyl-9-chloranyl-2',3',4',5',6'-pentamethyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide
組成式:	C24 H30 Cl Ir N4 O3 S
SMILES:	CC1C(C)C(C)C(C)C1C.Nc2cc[n+]3[Ir](Cl)N(CCc4ccc(cc4)[S](N)(=O)=O)C(=O)c3c2
InChi:	InChI=1S/C14H16N4O3S.C10H15.ClH.Ir/c15-11-6-8-17-13(9-11)14(19)18-7-5-10-1-3-12(4-2-10)22(16,20)21
定義日:	2021-05-26
最終更新日:	2021-11-26
公開日:	2021-12-01
識別子（ID）:	4-[2-(4'-azanyl-1-chloranyl-2,3,4,5,6-pentamethyl-7'-oxidanylidene-spiro[1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane-1,9'-8-aza-1-azonia-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene]-8'-yl)ethyl]benzenesulfonamide

VL2

VL2
表記:	4-[2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-nitro-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)ethyl]benzenesulfonamide
組成式:	C24 H28 Cl Ir N4 O5 S
SMILES:	CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(CCN3[Ir](Cl)[n+]4ccc(cc4C3=O)[N](=O)=O)cc2
InChi:	InChI=1S/C14H14N4O5S.C10H15.ClH.Ir/c15-24(22,23)12-3-1-10(2-4-12)5-7-17-14(19)13-9-11(18(20)21)6-8-16-13
定義日:	2021-05-26
最終更新日:	2021-11-26
公開日:	2021-12-01
識別子（ID）:	4-[2-(1-chloranyl-2,3,4,5,6-pentamethyl-4'-nitro-7'-oxidanylidene-spiro[1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane-1,9'-8-aza-1-azonia-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene]-8'-yl)ethyl]benzenesulfonamide

SJ2

SJ2
表記:	~{N}-[(2~{S})-5-carbamimidamido-1-oxidanyl-pentan-2-yl]-~{N}-methyl-ethanamide
組成式:	C9 H20 N4 O2
SMILES:	CN([CH](CO)CCCNC(N)=N)C(C)=O
InChi:	InChI=1S/C9H20N4O2/c1-7(15)13(2)8(6-14)4-3-5-12-9(10)11/h8,14H,3-6H2,1-2H3,(H4,10,11,12)/t8-/m0/s1
定義日:	2020-11-16
最終更新日:	2021-11-26
公開日:	2021-12-01
識別子（ID）:	~{N}-[(2~{S})-5-carbamimidamido-1-oxidanyl-pentan-2-yl]-~{N}-methyl-ethanamide

SKN

SKN
表記:	((R)-2-(3-ethylphenyl)-1-((S)-3-phenyl-2-(pyrazine-2-carboxamido)propanamido)ethyl)boronic acid
組成式:	C24 H27 B N4 O4
SMILES:	CCc1cccc(C[CH](NC(=O)[CH](Cc2ccccc2)NC(=O)c3cnccn3)B(O)O)c1
InChi:	InChI=1S/C24H27BN4O4/c1-2-17-9-6-10-19(13-17)15-22(25(32)33)29-23(30)20(14-18-7-4-3-5-8-18)28-24(31)21-16-26-11-12-27-21/h3-13,16,20,22,32-33H,2,14-15H2,1H3,(H,28,31)(H,29,30)/t20-,22-/m0/s1
別名:	[(1~{R})-2-(3-ethylphenyl)-1-[[(2~{S})-3-phenyl-2-(pyrazin-2-ylcarbonylamino)propanoyl]amino]ethyl]boronic acid
定義日:	2020-11-23
最終更新日:	2021-11-26
公開日:	2021-12-01
識別子（ID）:	[(1~{R})-2-(3-ethylphenyl)-1-[[(2~{S})-3-phenyl-2-(pyrazin-2-ylcarbonylamino)propanoyl]amino]ethyl]boronic acid

A1I

A1I
表記:	N-(cyclopent-3-ene-1-carbonyl)-L-histidine
組成式:	C12 H15 N3 O3
SMILES:	O=C(O)C(NC(=O)C1CC=CC1)Cc1c[NH]cn1
InChi:	InChI=1S/C12H15N3O3/c16-11(8-3-1-2-4-8)15-10(12(17)18)5-9-6-13-7-14-9/h1-2,6-8,10H,3-5H2,(H,13,14)(H,15,16)(H,17,18)/t10-/m0/s1
定義日:	2021-11-04
最終更新日:	2021-11-26
公開日:	2021-12-01
識別子（ID）:	N-(cyclopent-3-ene-1-carbonyl)-L-histidine

48J

48J
表記:	dihydroxyacetic acid
組成式:	C2 H4 O4
SMILES:	O=C(O)C(O)O
InChi:	InChI=1S/C2H4O4/c3-1(4)2(5)6/h1,3-4H,(H,5,6)
別名:	glyoxylate hydrate
定義日:	2021-07-08
最終更新日:	2021-11-26
公開日:	2021-12-01
識別子（ID）:	dihydroxyacetic acid

1MI

1MI
表記:	2-(hydroxymethyl)butane-1,4-diol
組成式:	C5 H12 O3
SMILES:	OCCC(CO)CO
InChi:	InChI=1S/C5H12O3/c6-2-1-5(3-7)4-8/h5-8H,1-4H2
定義日:	2021-07-05
最終更新日:	2021-11-26
公開日:	2021-12-01
識別子（ID）:	2-(hydroxymethyl)butane-1,4-diol

8YI

8YI
表記:	(2S)-3-(1H-imidazol-5-yl)-2-(1H-pyrrol-1-yl)propanoic acid
組成式:	C10 H11 N3 O2
SMILES:	O=C(O)C(Cc1[NH]cnc1)n1cccc1
InChi:	InChI=1S/C10H11N3O2/c14-10(15)9(13-3-1-2-4-13)5-8-6-11-7-12-8/h1-4,6-7,9H,5H2,(H,11,12)(H,14,15)/t9-/m0/s1
定義日:	2021-10-01
最終更新日:	2021-11-26
公開日:	2021-12-01
識別子（ID）:	(2S)-3-(1H-imidazol-5-yl)-2-(1H-pyrrol-1-yl)propanoic acid

92W

92W
表記:	2-amino-1-[(3S)-3-methyl-4-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepan-1-yl]ethan-1-one
組成式:	C18 H24 N4 O3 S
SMILES:	O=S(=O)(c1cccc2cncc(C)c21)N1CCCN(CC1C)C(=O)CN
InChi:	InChI=1S/C18H24N4O3S/c1-13-10-20-11-15-5-3-6-16(18(13)15)26(24,25)22-8-4-7-21(12-14(22)2)17(23)9-19/h3,5-6,10-11,14H,4,7-9,12,19H2,1-2H3/t14-/m0/s1
定義日:	2021-10-04
最終更新日:	2021-11-26
公開日:	2021-12-01
識別子（ID）:	2-amino-1-[(3S)-3-methyl-4-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepan-1-yl]ethan-1-one

93I

93I
表記:	7-methyl-2-morpholin-4-yl-9-[(1~{R})-1-phenylazanylethyl]-3~{H}-pyrido[1,2-a]pyrimidin-4-one
組成式:	C21 H24 N4 O2
SMILES:	CC(Nc1ccccc1)C1=CC(C)=CN2C1=NC(=CC2=O)N1CCOCC1
InChi:	InChI=1S/C21H24N4O2/c1-15-12-18(16(2)22-17-6-4-3-5-7-17)21-23-19(13-20(26)25(21)14-15)24-8-10-27-11-9-24/h3-7,12-14,16,22H,8-11H2,1-2H3/t16-/m1/s1
定義日:	2021-10-04
最終更新日:	2021-11-26
公開日:	2021-12-01
識別子（ID）:	(5R)-9-[(1R)-1-anilinoethyl]-7-methyl-2-(morpholin-4-yl)-4H-pyrido[1,2-a]pyrimidin-4-one

95I

95I
表記:	N-(benzylcarbamothioyl)-L-histidine
組成式:	C14 H16 N4 O2 S
SMILES:	O=C(O)C(NC(=S)NCc1ccccc1)Cc1c[NH]cn1
InChi:	InChI=1S/C14H16N4O2S/c19-13(20)12(6-11-8-15-9-17-11)18-14(21)16-7-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7H2,(H,15,17)(H,19,20)(H2,16,18,21)/t12-/m0/s1
定義日:	2021-10-04
最終更新日:	2021-11-26
公開日:	2021-12-01
識別子（ID）:	N-(benzylcarbamothioyl)-L-histidine

53D

53D
表記:	1-cyclopropyl-N-[3-(dimethylamino)propyl]-7-(4-ethylpiperazin-1-yl)-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxamide
組成式:	C24 H34 F N5 O2
SMILES:	CCN1CCN(CC1)c2cc3N(C=C(C(=O)NCCCN(C)C)C(=O)c3cc2F)C4CC4
InChi:	InChI=1S/C24H34FN5O2/c1-4-28-10-12-29(13-11-28)22-15-21-18(14-20(22)25)23(31)19(16-30(21)17-6-7-17)24(32)26-8-5-9-27(2)3/h14-17H,4-13H2,1-3H3,(H,26,32)
定義日:	2021-08-19
最終更新日:	2021-11-26
公開日:	2021-12-01
識別子（ID）:	1-cyclopropyl-~{N}-[3-(dimethylamino)propyl]-7-(4-ethylpiperazin-1-yl)-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxamide

54I

54I
表記:	(3E)-3-(hydroxyimino)propanoic acid
組成式:	C3 H5 N O3
SMILES:	O=C(O)CC=NO
InChi:	InChI=1S/C3H5NO3/c5-3(6)1-2-4-7/h2,7H,1H2,(H,5,6)/b4-2+
定義日:	2021-07-15
最終更新日:	2021-11-26
公開日:	2021-12-01
識別子（ID）:	(3E)-3-(hydroxyimino)propanoic acid

H8F

H8F
表記:	2-(aminomethyl)-3,5-ditert-butyl-phenol
組成式:	C15 H25 N O
SMILES:	CC(C)(C)c1cc(O)c(CN)c(c1)C(C)(C)C
InChi:	InChI=1S/C15H25NO/c1-14(2,3)10-7-12(15(4,5)6)11(9-16)13(17)8-10/h7-8,17H,9,16H2,1-6H3
定義日:	2020-11-25
最終更新日:	2021-11-26
公開日:	2021-12-01
識別子（ID）:	2-(aminomethyl)-3,5-di~{tert}-butyl-phenol

H8O

H8O
表記:	(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol
組成式:	C17 H16 F6 N2 O
SMILES:	O[CH]([CH]1CCCCN1)c2cc(nc3c2cccc3C(F)(F)F)C(F)(F)F
InChi:	InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15-/m0/s1
定義日:	2020-11-27
最終更新日:	2021-11-26
公開日:	2021-12-01
識別子（ID）:	(~{S})-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2~{S})-piperidin-2-yl]methanol

N9B

N9B
表記:	1,2,3,9-tetramethoxy-6-methylidene-5~{H}-cyclohepta[a]naphthalen-8-one
組成式:	C20 H20 O5
SMILES:	COC1=CC=C2C(=CC1=O)C(=C)Cc3cc(OC)c(OC)c(OC)c23
InChi:	InChI=1S/C20H20O5/c1-11-8-12-9-17(23-3)19(24-4)20(25-5)18(12)13-6-7-16(22-2)15(21)10-14(11)13/h6-7,9-10H,1,8H2,2-5H3
定義日:	2019-11-19
最終更新日:	2021-11-26
公開日:	2021-12-01
識別子（ID）:	1,2,3,9-tetramethoxy-6-methylidene-5~{H}-cyclohepta[a]naphthalen-8-one

4RH

4RH
表記:	(2~{R})-1-(2-methoxyethoxy)propan-2-amine
組成式:	C6 H15 N O2
SMILES:	COCCOC[CH](C)N
InChi:	InChI=1S/C6H15NO2/c1-6(7)5-9-4-3-8-2/h6H,3-5,7H2,1-2H3/t6-/m1/s1
定義日:	2021-07-07
最終更新日:	2021-11-26
公開日:	2021-12-01
識別子（ID）:	(2~{R})-1-(2-methoxyethoxy)propan-2-amine

4SW

4SW
表記:	(2~{S})-1-[(2~{R})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-amine
組成式:	C9 H21 N O3
SMILES:	COCCOC[CH](C)OC[CH](C)N
InChi:	InChI=1S/C9H21NO3/c1-8(10)6-13-9(2)7-12-5-4-11-3/h8-9H,4-7,10H2,1-3H3/t8-,9+/m0/s1
定義日:	2021-07-07
最終更新日:	2021-11-26
公開日:	2021-12-01
識別子（ID）:	(2~{S})-1-[(2~{R})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-amine

6IB

6IB
表記:	2-[4-methoxy-3-[[2-methoxy-3-[[2-methoxy-5-[2-(methylamino)ethyl]phenyl]methyl]-5-[2-(methylamino)ethyl]phenyl]methyl]phenyl]-~{N}-methyl-ethanamine
組成式:	C32 H45 N3 O3
SMILES:	CNCCc1ccc(OC)c(Cc2cc(CCNC)cc(Cc3cc(CCNC)ccc3OC)c2OC)c1
InChi:	InChI=1S/C32H45N3O3/c1-33-14-11-23-7-9-30(36-4)26(17-23)21-28-19-25(13-16-35-3)20-29(32(28)38-6)22-27-18-24(12-15-34-2)8-10-31(27)37-5/h7-10,17-20,33-35H,11-16,21-22H2,1-6H3
定義日:	2021-09-15
最終更新日:	2021-11-26
公開日:	2021-12-01
識別子（ID）:	2-[4-methoxy-3-[[2-methoxy-3-[[2-methoxy-5-[2-(methylamino)ethyl]phenyl]methyl]-5-[2-(methylamino)ethyl]phenyl]methyl]phenyl]-~{N}-methyl-ethanamine

3IE

3IE
表記:	(2~{S})-1-methoxypropan-2-amine
組成式:	C4 H11 N O
SMILES:	COC[CH](C)N
InChi:	InChI=1S/C4H11NO/c1-4(5)3-6-2/h4H,3,5H2,1-2H3/t4-/m0/s1
定義日:	2021-06-25
最終更新日:	2021-11-26
公開日:	2021-12-01
識別子（ID）:	(2~{S})-1-methoxypropan-2-amine

3IK

3IK
表記:	(2~{R})-1-[(2~{R})-1-[(2~{S})-1-[(2~{S})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-amine
組成式:	C15 H33 N O5
SMILES:	COCCOC[CH](C)OC[CH](C)OC[CH](C)OC[CH](C)N
InChi:	InChI=1S/C15H33NO5/c1-12(16)8-19-14(3)10-21-15(4)11-20-13(2)9-18-7-6-17-5/h12-15H,6-11,16H2,1-5H3/t12-,13+,14-,15+/m1/s1
定義日:	2021-06-25
最終更新日:	2021-11-26
公開日:	2021-12-01
識別子（ID）:	(2~{R})-1-[(2~{R})-1-[(2~{S})-1-[(2~{S})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-amine

3IZ

3IZ
表記:	(2~{R})-1-[(2~{R})-1-[(2~{R})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-amine
組成式:	C12 H27 N O4
SMILES:	COCCOC[CH](C)OC[CH](C)OC[CH](C)N
InChi:	InChI=1S/C12H27NO4/c1-10(13)7-16-12(3)9-17-11(2)8-15-6-5-14-4/h10-12H,5-9,13H2,1-4H3/t10-,11-,12-/m1/s1
定義日:	2021-06-26
最終更新日:	2021-11-26
公開日:	2021-12-01
識別子（ID）:	(2~{R})-1-[(2~{R})-1-[(2~{R})-1-(2-methoxyethoxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-amine

7YV

7YV
表記:	(1S,2S,4R)-N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamid
組成式:	C17 H23 N O
SMILES:	Cc1cc(C)c(NC(=O)[CH]2C[CH]3CC[CH]2C3)c(C)c1
InChi:	InChI=1S/C17H23NO/c1-10-6-11(2)16(12(3)7-10)18-17(19)15-9-13-4-5-14(15)8-13/h6-7,13-15H,4-5,8-9H2,1-3H3,(H,18,19)/t13-,14+,15+/m1/s1
定義日:	2021-11-03
最終更新日:	2021-11-26
公開日:	2021-12-01
識別子（ID）:	(1~{S},2~{S},4~{R})-~{N}-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide

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