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: 35418 件 BIRD

I2K

I2K
表記:	3-sialyllactose
組成式:	C23 H39 N O19
SMILES:	CC(=O)N[CH]1[CH](O)C[C](O[CH]2[CH](O)[CH](CO)O[CH](O[CH]([CH](O)CO)[CH](O)[CH](O)C=O)[CH]2O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O
InChi:	InChI=1S/C23H39NO19/c1-7(29)24-13-8(30)2-23(22(38)39,42-19(13)15(35)10(32)4-26)43-20-16(36)12(6-28)40-21(17(20)37)41-18(11(33)5-27)14(34)9(31)3-25/h3,8-21,26-28,30-37H,2,4-6H2,1H3,(H,24,29)(H,38,39)/t8-,9-,10+,11+,12+,13-,14+,15+,16-,17+,18+,19-,20-,21-,23-/m0/s1
定義日:	2022-02-08
最終更新日:	2022-12-02
公開日:	2022-12-07
識別子（ID）:	(2~{S},4~{S},5~{S},6~{S})-5-acetamido-2-[(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[(2~{R},3~{R},4~{R},5~{R})-1,2,4,5-tetrakis(oxidanyl)-6-oxidanylidene-hexan-3-yl]oxy-oxan-4-yl]oxy-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid

XG8

XG8
表記:	N-[(3M)-3-(thiophen-2-yl)benzene-1-sulfonyl]-L-cysteinamide
組成式:	C13 H14 N2 O3 S3
SMILES:	SCC(N)C(=O)NS(=O)(=O)c1cccc(c1)c1cccs1
InChi:	InChI=1S/C13H14N2O3S3/c14-11(8-19)13(16)15-21(17,18)10-4-1-3-9(7-10)12-5-2-6-20-12/h1-7,11,19H,8,14H2,(H,15,16)/t11-/m0/s1
定義日:	2022-11-15
最終更新日:	2022-12-02
公開日:	2022-12-07
識別子（ID）:	N-[(3M)-3-(thiophen-2-yl)benzene-1-sulfonyl]-L-cysteinamide

XGC

XGC
表記:	N-[(3M)-3-(6-methoxypyridin-3-yl)benzene-1-sulfonyl]-L-cysteinamide
組成式:	C15 H17 N3 O4 S2
SMILES:	COc1ccc(cn1)c1cccc(c1)S(=O)(=O)NC(=O)C(N)CS
InChi:	InChI=1S/C15H17N3O4S2/c1-22-14-6-5-11(8-17-14)10-3-2-4-12(7-10)24(20,21)18-15(19)13(16)9-23/h2-8,13,23H,9,16H2,1H3,(H,18,19)/t13-/m0/s1
定義日:	2022-11-15
最終更新日:	2022-12-02
公開日:	2022-12-07
識別子（ID）:	N-[(3M)-3-(6-methoxypyridin-3-yl)benzene-1-sulfonyl]-L-cysteinamide

XTM

XTM
表記:	N~2~-{[(3-fluorophenyl)methoxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
組成式:	C21 H30 F N3 O5
SMILES:	C2(=O)C(CC(NC(C(CC(C)C)NC(OCc1cccc(F)c1)=O)=O)CO)CCN2
InChi:	InChI=1S/C21H30FN3O5/c1-13(2)8-18(25-21(29)30-12-14-4-3-5-16(22)9-14)20(28)24-17(11-26)10-15-6-7-23-19(15)27/h3-5,9,13,15,17-18,26H,6-8,10-12H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t15-,17-,18-/m0/s1
定義日:	2021-01-13
最終更新日:	2022-12-02
公開日:	2022-12-07
識別子（ID）:	N~2~-{[(3-fluorophenyl)methoxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide

GHD

GHD
表記:	(2~{R},4~{S},5~{S},6~{S})-5-acetamido-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]-2-[[(2~{R},3~{R},4~{S},5~{R},6~{S})-3,4,5-tris(oxidanyl)-6-[(2~{R},3~{S},4~{R},5~{R})-1,2,4,5-tetrakis(oxidanyl)-6-oxidanylidene-hexan-3-yl]oxy-oxan-2-yl]methoxy]oxane-2-carboxylic acid
組成式:	C23 H39 N O19
SMILES:	CC(=O)N[CH]1[CH](O)C[C](OC[CH]2O[CH](O[CH]([CH](O)CO)[CH](O)[CH](O)C=O)[CH](O)[CH](O)[CH]2O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O
InChi:	InChI=1S/C23H39NO19/c1-7(28)24-13-8(29)2-23(22(38)39,43-20(13)15(34)10(31)4-26)40-6-12-16(35)17(36)18(37)21(41-12)42-19(11(32)5-27)14(33)9(30)3-25/h3,8-21,26-27,29-37H,2,4-6H2,1H3,(H,24,28)(H,38,39)/t8-,9-,10+,11+,12+,13-,14+,15+,16-,17-,18+,19-,20-,21-,23+/m0/s1
定義日:	2022-02-02
最終更新日:	2022-12-02
公開日:	2022-12-07
識別子（ID）:	(2~{R},4~{S},5~{S},6~{S})-5-acetamido-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]-2-[[(2~{R},3~{R},4~{S},5~{R},6~{S})-3,4,5-tris(oxidanyl)-6-[(2~{R},3~{S},4~{R},5~{R})-1,2,4,5-tetrakis(oxidanyl)-6-oxidanylidene-hexan-3-yl]oxy-oxan-2-yl]methoxy]oxane-2-carboxylic acid

EID

EID
表記:	Lofentanil
組成式:	C25 H32 N2 O3
SMILES:	O=C(OC)C1(CCN(CCc2ccccc2)CC1C)N(c1ccccc1)C(=O)CC
InChi:	InChI=1S/C25H32N2O3/c1-4-23(28)27(22-13-9-6-10-14-22)25(24(29)30-3)16-18-26(19-20(25)2)17-15-21-11-7-5-8-12-21/h5-14,20H,4,15-19H2,1-3H3/t20-,25+/m1/s1
別名:	methyl (3R,4S)-3-methyl-1-(2-phenylethyl)-4-[phenyl(propanoyl)amino]piperidine-4-carboxylate
定義日:	2021-12-06
最終更新日:	2022-12-02
公開日:	2022-12-07
識別子（ID）:	methyl (3R,4S)-3-methyl-1-(2-phenylethyl)-4-[phenyl(propanoyl)amino]piperidine-4-carboxylate

EIG

EIG
表記:	Mitragynine pseudoindoxyl
組成式:	C23 H30 N2 O5
SMILES:	O=C(OC)C(=COC)C1CC2N(CC1CC)CCC21Nc2cccc(OC)c2C1=O
InChi:	InChI=1S/C23H30N2O5/c1-5-14-12-25-10-9-23(19(25)11-15(14)16(13-28-2)22(27)30-4)21(26)20-17(24-23)7-6-8-18(20)29-3/h6-8,13-15,19,24H,5,9-12H2,1-4H3/b16-13+/t14?,15-,19-,23-/m0/s1
別名:	methyl (2E)-4-[(2S,2'S)-1'-butyl-4-methoxy-3-oxo-1,3-dihydrospiro[indole-2,3'-pyrrolidin]-2'-yl]-2-(methoxymethylidene)butanoate
定義日:	2021-12-06
最終更新日:	2022-12-02
公開日:	2022-12-07
識別子（ID）:	methyl (2E)-2-[(1'S,4'R,6'S,7'S,8'aS)-6'-ethyl-4-methoxy-3-oxo-1,2',3,3',6',7',8',8'a-octahydro-5'H-spiro[indole-2,1'-indolizin]-7'-yl]-3-methoxyprop-2-enoate

KTY

KTY
表記:	desferrioxamine B
組成式:	C25 H48 N6 O8
SMILES:	C(CCCNC(CCC(N(CCCCCNC(CCC(=O)N(O)CCCCCN)=O)O)=O)=O)CN(O)C(C)=O
InChi:	InChI=1S/C25H48N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34)
別名:	N~4~-{5-[acetyl(hydroxy)amino]pentyl}-N~1~-[5-({4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanoyl}amino)pentyl]-N~1~-hydr oxybutanediamide
定義日:	2019-01-14
最終更新日:	2022-12-02
公開日:	2022-12-07
識別子（ID）:	N~4~-{5-[acetyl(hydroxy)amino]pentyl}-N~1~-[5-({4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanoyl}amino)pentyl]-N~1~-hydroxybutanediamide

NSW

NSW
表記:	3-(4-hydroxyphenyl)-8-[(4-hydroxyphenyl)methyl]-5-(phenylmethyl)-1$l^{4},4,7,8-tetrazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one
組成式:	C25 H21 N4 O3
SMILES:	Oc1ccc(CN2Nc3c(Cc4ccccc4)nc(c[n+]3C2=O)c5ccc(O)cc5)cc1
InChi:	InChI=1S/C25H20N4O3/c30-20-10-6-18(7-11-20)15-29-25(32)28-16-23(19-8-12-21(31)13-9-19)26-22(24(28)27-29)14-17-4-2-1-3-5-17/h1-13,16,30-31H,14-15H2/p+1
定義日:	2019-12-12
最終更新日:	2022-12-02
公開日:	2022-12-07
識別子（ID）:	6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(phenylmethyl)-1~{H}-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-3-one

NZ6

NZ6
表記:	1-[6-[4-(5-chloranyl-6-methyl-1~{H}-indazol-4-yl)-5-methyl-3-phenyl-pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one
組成式:	C27 H28 Cl N5 O
SMILES:	CCC(=O)N1CC2(CC(C2)n3nc(c4ccccc4)c(c3C)c5c(Cl)c(C)cc6[nH]ncc56)C1
InChi:	InChI=1S/C27H28ClN5O/c1-4-22(34)32-14-27(15-32)11-19(12-27)33-17(3)23(26(31-33)18-8-6-5-7-9-18)24-20-13-29-30-21(20)10-16(2)25(24)28/h5-10,13,19H,4,11-12,14-15H2,1-3H3,(H,29,30)
別名:	[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-phenyl-pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (precursor)
定義日:	2022-08-25
最終更新日:	2022-12-02
公開日:	2022-12-07
識別子（ID）:	1-[6-[4-(5-chloranyl-6-methyl-1~{H}-indazol-4-yl)-5-methyl-3-phenyl-pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one

NZX

NZX
表記:	1-[6-[3-cyclohexyl-5-methyl-4-(5-methyl-1~{H}-indazol-4-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one
組成式:	C27 H35 N5 O
SMILES:	CCC(=O)N1CC2(CC(C2)n3nc(C4CCCCC4)c(c3C)c5c(C)ccc6[nH]ncc56)C1
InChi:	InChI=1S/C27H35N5O/c1-4-23(33)31-15-27(16-31)12-20(13-27)32-18(3)25(26(30-32)19-8-6-5-7-9-19)24-17(2)10-11-22-21(24)14-28-29-22/h10-11,14,19-20H,4-9,12-13,15-16H2,1-3H3,(H,28,29)
別名:	1-[6-[3-cyclohexyl-5-methyl-4-(5-methyl-1H-indazol-4-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (precursor)
定義日:	2022-08-25
最終更新日:	2022-12-02
公開日:	2022-12-07
識別子（ID）:	1-[6-[3-cyclohexyl-5-methyl-4-(5-methyl-1~{H}-indazol-4-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one

L8X

L8X
表記:	methyl (1S,3R)-2-(chloroacetyl)-1-[4-(methoxycarbonyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
組成式:	C23 H21 Cl N2 O5
SMILES:	O=C(OC)c1ccc(cc1)C1c2[NH]c3ccccc3c2CC(C(=O)OC)N1C(=O)CCl
InChi:	InChI=1S/C23H21ClN2O5/c1-30-22(28)14-9-7-13(8-10-14)21-20-16(15-5-3-4-6-17(15)25-20)11-18(23(29)31-2)26(21)19(27)12-24/h3-10,18,21,25H,11-12H2,1-2H3/t18-,21+/m1/s1
定義日:	2022-03-01
最終更新日:	2022-12-02
公開日:	2022-12-07
識別子（ID）:	methyl (1S,3R)-2-(chloroacetyl)-1-[4-(methoxycarbonyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

L9C

L9C
表記:	2-chloro-N-(3-chloro-4-methoxyphenyl)-N-[(1R)-2-oxo-2-[(2-phenylethyl)amino]-1-(thiophen-2-yl)ethyl]acetamide
組成式:	C23 H22 Cl2 N2 O3 S
SMILES:	O=C(CCl)N(C(c1cccs1)C(=O)NCCc1ccccc1)c1ccc(OC)c(Cl)c1
InChi:	InChI=1S/C23H22Cl2N2O3S/c1-30-19-10-9-17(14-18(19)25)27(21(28)15-24)22(20-8-5-13-31-20)23(29)26-12-11-16-6-3-2-4-7-16/h2-10,13-14,22H,11-12,15H2,1H3,(H,26,29)/t22-/m0/s1
定義日:	2022-03-01
最終更新日:	2022-12-02
公開日:	2022-12-07
識別子（ID）:	2-chloro-N-(3-chloro-4-methoxyphenyl)-N-[(1R)-2-oxo-2-[(2-phenylethyl)amino]-1-(thiophen-2-yl)ethyl]acetamide

L9U

L9U
表記:	2-bromo-N-[(thiophen-2-yl)methyl]acetamide
組成式:	C7 H8 Br N O S
SMILES:	O=C(NCc1cccs1)CBr
InChi:	InChI=1S/C7H8BrNOS/c8-4-7(10)9-5-6-2-1-3-11-6/h1-3H,4-5H2,(H,9,10)
定義日:	2022-03-01
最終更新日:	2022-12-02
公開日:	2022-12-07
識別子（ID）:	2-bromo-N-[(thiophen-2-yl)methyl]acetamide

LBI

LBI
表記:	4-methoxy-1H-indole-2-carbaldehyde
組成式:	C10 H9 N O2
SMILES:	COc1cccc2[NH]c(cc21)C=O
InChi:	InChI=1S/C10H9NO2/c1-13-10-4-2-3-9-8(10)5-7(6-12)11-9/h2-6,11H,1H3
定義日:	2022-03-01
最終更新日:	2022-12-02
公開日:	2022-12-07
識別子（ID）:	4-methoxy-1H-indole-2-carbaldehyde

LKO

LKO
表記:	16,17-dimethoxy-21-(2-pyridin-4-ylethyl)-5,7-dioxa-13$l^{4}-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
組成式:	C27 H25 N2 O4
SMILES:	COc1ccc2c(CCc3ccncc3)c4c5cc6OCOc6cc5CC[n+]4cc2c1OC
InChi:	InChI=1S/C27H25N2O4/c1-30-23-6-5-19-20(4-3-17-7-10-28-11-8-17)26-21-14-25-24(32-16-33-25)13-18(21)9-12-29(26)15-22(19)27(23)31-2/h5-8,10-11,13-15H,3-4,9,12,16H2,1-2H3/q+1
定義日:	2022-07-06
最終更新日:	2022-12-02
公開日:	2022-12-07
識別子（ID）:	16,17-dimethoxy-21-(2-pyridin-4-ylethyl)-5,7-dioxa-13-azoniapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(13),2,4(8),9,14,16,18,20-octaene

OKU

OKU
表記:	(1~{R},10~{R},20~{E})-12-methyl-10-[(7-methyl-2~{H}-indazol-5-yl)methyl]-15,18-dioxa-9,12,24,26-tetrazapentacyclo[20.5.2.1^{1,4}.1^{3,7}.0^{25,28}]hentriaconta-3,5,7(30),20,22,24,28-heptaene-8,11,27-trione
組成式:	C35 H36 N6 O5
SMILES:	CN1CCOCCOCC=Cc2cnc3NC(=O)[C]4(Cc5ccc(cc5C4)C(=O)N[CH](Cc6cc(C)c7n[nH]cc7c6)C1=O)c3c2
InChi:	InChI=1S/C35H36N6O5/c1-21-12-23(13-27-20-37-40-30(21)27)15-29-33(43)41(2)7-9-46-11-10-45-8-3-4-22-14-28-31(36-19-22)39-34(44)35(28)17-25-6-5-24(32(42)38-29)16-26(25)18-35/h3-6,12-14,16,19-20,29H,7-11,15,17-18H2,1-2H3,(H,37,40)(H,38,42)(H,36,39,44)/b4-3+/t29-,35-/m1/s1
定義日:	2022-09-14
最終更新日:	2022-12-02
公開日:	2022-12-07
識別子（ID）:	(1~{R},10~{R},20~{E})-12-methyl-10-[(7-methyl-2~{H}-indazol-5-yl)methyl]-15,18-dioxa-9,12,24,26-tetrazapentacyclo[20.5.2.1^{1,4}.1^{3,7}.0^{25,28}]hentriaconta-3,5,7(30),20,22,24,28-heptaene-8,11,27-trione

OL0

OL0
表記:	(1~{S},10~{R},20~{E})-10-[(1,7-dimethylindazol-5-yl)methyl]-12-methyl-15,18-dioxa-9,12,24,26-tetrazapentacyclo[20.5.2.1^{1,4}.1^{3,7}.0^{25,28}]hentriaconta-3(30),4,6,20,22,24,28-heptaene-8,11,27-trione
組成式:	C36 H38 N6 O5
SMILES:	CN1CCOCCOCC=Cc2cnc3NC(=O)[C]4(Cc5ccc(cc5C4)C(=O)N[CH](Cc6cc(C)c7n(C)ncc7c6)C1=O)c3c2
InChi:	InChI=1S/C36H38N6O5/c1-22-13-24(14-28-21-38-42(3)31(22)28)16-30-34(44)41(2)8-10-47-12-11-46-9-4-5-23-15-29-32(37-20-23)40-35(45)36(29)18-26-7-6-25(33(43)39-30)17-27(26)19-36/h4-7,13-15,17,20-21,30H,8-12,16,18-19H2,1-3H3,(H,39,43)(H,37,40,45)/b5-4+/t30-,36+/m1/s1
定義日:	2022-09-14
最終更新日:	2022-12-02
公開日:	2022-12-07
識別子（ID）:	(1~{S},10~{R},20~{E})-10-[(1,7-dimethylindazol-5-yl)methyl]-12-methyl-15,18-dioxa-9,12,24,26-tetrazapentacyclo[20.5.2.1^{1,4}.1^{3,7}.0^{25,28}]hentriaconta-3(30),4,6,20,22,24,28-heptaene-8,11,27-trione

OP9

OP9
表記:	(1~{S},10~{R},20~{E})-12-methyl-10-[(7-methyl-2~{H}-indazol-5-yl)methyl]-15,18-dioxa-9,12,24,26-tetrazapentacyclo[20.5.2.1^{1,4}.1^{3,7}.0^{25,28}]hentriaconta-3(30),4,6,20,22,24,28-heptaene-8,11,27-trione
組成式:	C35 H36 N6 O5
SMILES:	CN1CCOCCOCC=Cc2cnc3NC(=O)[C]4(Cc5ccc(cc5C4)C(=O)N[CH](Cc6cc(C)c7n[nH]cc7c6)C1=O)c3c2
InChi:	InChI=1S/C35H36N6O5/c1-21-12-23(13-27-20-37-40-30(21)27)15-29-33(43)41(2)7-9-46-11-10-45-8-3-4-22-14-28-31(36-19-22)39-34(44)35(28)17-25-6-5-24(32(42)38-29)16-26(25)18-35/h3-6,12-14,16,19-20,29H,7-11,15,17-18H2,1-2H3,(H,37,40)(H,38,42)(H,36,39,44)/b4-3+/t29-,35+/m1/s1
定義日:	2022-09-16
最終更新日:	2022-12-02
公開日:	2022-12-07
識別子（ID）:	(1~{S},10~{R},20~{E})-12-methyl-10-[(7-methyl-2~{H}-indazol-5-yl)methyl]-15,18-dioxa-9,12,24,26-tetrazapentacyclo[20.5.2.1^{1,4}.1^{3,7}.0^{25,28}]hentriaconta-3(30),4,6,20,22,24,28-heptaene-8,11,27-trione

PKN

PKN
表記:	1H-pyrrole-3-carboxylic acid
組成式:	C5 H5 N O2
SMILES:	O=C(O)c1cc[NH]c1
InChi:	InChI=1S/C5H5NO2/c7-5(8)4-1-2-6-3-4/h1-3,6H,(H,7,8)
定義日:	2022-05-26
最終更新日:	2022-12-02
公開日:	2022-12-07
識別子（ID）:	1H-pyrrole-3-carboxylic acid

K0F

K0F
表記:	16,17-dimethoxy-21-(4-pyridin-4-ylbutyl)-5,7-dioxa-13$l^{4}-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2(10),3,8,13,15,17,19-octaene
組成式:	C29 H29 N2 O4
SMILES:	COc1ccc2c(CCCCc3ccncc3)c4c5cc6OCOc6cc5CC[n+]4cc2c1OC
InChi:	InChI=1S/C29H29N2O4/c1-32-25-8-7-21-22(6-4-3-5-19-9-12-30-13-10-19)28-23-16-27-26(34-18-35-27)15-20(23)11-14-31(28)17-24(21)29(25)33-2/h7-10,12-13,15-17H,3-6,11,14,18H2,1-2H3/q+1
別名:	Berberine
定義日:	2022-05-16
最終更新日:	2022-12-02
公開日:	2022-12-07
識別子（ID）:	16,17-dimethoxy-21-(4-pyridin-4-ylbutyl)-5,7-dioxa-13-azoniapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2(10),3,8,13,15,17,19-octaene

KEC

KEC
表記:	2-(5-bromanyl-6-chloranyl-1~{H}-indol-3-yl)ethanenitrile
組成式:	C10 H6 Br Cl N2
SMILES:	Clc1cc2[nH]cc(CC#N)c2cc1Br
InChi:	InChI=1S/C10H6BrClN2/c11-8-3-7-6(1-2-13)5-14-10(7)4-9(8)12/h3-5,14H,1H2
定義日:	2022-05-25
最終更新日:	2022-12-02
公開日:	2022-12-07
識別子（ID）:	2-(5-bromanyl-6-chloranyl-1~{H}-indol-3-yl)ethanenitrile

QCU

QCU
表記:	1,3-dimethylbenzimidazol-2-one
組成式:	C9 H10 N2 O
SMILES:	CN1C(=O)N(C)c2ccccc12
InChi:	InChI=1S/C9H10N2O/c1-10-7-5-3-4-6-8(7)11(2)9(10)12/h3-6H,1-2H3
定義日:	2022-10-25
最終更新日:	2022-12-02
公開日:	2022-12-07
識別子（ID）:	1,3-dimethylbenzimidazol-2-one

97I

97I
表記:	(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-6-methyl-2-oxidanyl-hept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
組成式:	C30 H52 O4
SMILES:	CC(C)=CCC[C](C)(O)[CH]1CC[C]2(C)[CH]1[CH](O)C[CH]3[C]4(C)CC[CH](O)C(C)(C)[CH]4[CH](O)C[C]23C
InChi:	InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30+/m0/s1
定義日:	2022-01-07
最終更新日:	2022-12-02
公開日:	2022-12-07
識別子（ID）:	(3~{S},5~{R},6~{S},8~{R},9~{R},10~{R},12~{R},13~{R},14~{R},17~{S})-4,4,8,10,14-pentamethyl-17-[(2~{R})-6-methyl-2-oxidanyl-hept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,6,12-triol

T7Q

T7Q
表記:	(2~{S})-2-azanyl-3-(9-oxidanylidene-10~{H}-acridin-2-yl)propanoic acid
組成式:	C16 H15 N2 O3
SMILES:	O=C(O)C([NH3+])Cc1cc2C(=O)c3ccccc3Nc2cc1
InChi:	InChI=1S/C16H14N2O3/c17-12(16(20)21)8-9-5-6-14-11(7-9)15(19)10-3-1-2-4-13(10)18-14/h1-7,12H,8,17H2,(H,18,19)(H,20,21)/p+1/t12-/m0/s1
別名:	acridone amino acid (RS1)
定義日:	2022-07-20
最終更新日:	2022-12-02
公開日:	2022-12-07
識別子（ID）:	(1S)-1-carboxy-2-(9-oxo-9,10-dihydroacridin-2-yl)ethan-1-aminium

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