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: 35267 件 BIRD

U7U

U7U
表記:	Mn-Mo(6)-O(24)-C(10) cluster
組成式:	C10 H18 Mn Mo6 O24
SMILES:	CC12C[O++]34[Mn]5678[O++]9(C1)[Mo]%10%11([O-])([O-])O[Mo]3%12([O-])([O-])O[Mo]4%13([O-])([O-])O[Mo]%14%15([O-])([O-])O[Mo]%16([O-])([O-])(O[Mo]9([O-])([O-])(O%10)[O++]5%16CC(C)(C[O++]6%11%12)C[O++]7%13%14)[O++]8%15C2
InChi:	InChI=1S/2C5H9O3.Mn.6Mo.18O/c2*1-5(2-6,3-7)4-8
別名:	methyl-functionalised Anderson-Evans polyoxometalate
定義日:	2022-11-30
最終更新日:	2023-03-03
公開日:	2023-03-08

SWU

SWU
表記:	(4-methyl-2-oxidanylidene-chromen-7-yl)methanesulfonamide
組成式:	C11 H11 N O4 S
SMILES:	CC1=CC(=O)Oc2cc(C[S](N)(=O)=O)ccc12
InChi:	InChI=1S/C11H11NO4S/c1-7-4-11(13)16-10-5-8(2-3-9(7)10)6-17(12,14)15/h2-5H,6H2,1H3,(H2,12,14,15)
定義日:	2022-12-20
最終更新日:	2023-03-03
公開日:	2023-03-08
識別子（ID）:	(4-methyl-2-oxidanylidene-chromen-7-yl)methanesulfonamide

SXL

SXL
表記:	bis(fluoranyl)-(4-methyl-2-oxidanylidene-chromen-7-yl)methanesulfonamide
組成式:	C11 H9 F2 N O4 S
SMILES:	CC1=CC(=O)Oc2cc(ccc12)C(F)(F)[S](N)(=O)=O
InChi:	InChI=1S/C11H9F2NO4S/c1-6-4-10(15)18-9-5-7(2-3-8(6)9)11(12,13)19(14,16)17/h2-5H,1H3,(H2,14,16,17)
定義日:	2022-12-20
最終更新日:	2023-03-03
公開日:	2023-03-08
識別子（ID）:	bis(fluoranyl)-(4-methyl-2-oxidanylidene-chromen-7-yl)methanesulfonamide

NZ0

NZ0
表記:	(3P)-4-[4-(hydroxymethyl)phenyl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide
組成式:	C13 H12 N6 O3 S
SMILES:	OCc1ccc(cc1)c1ccnc(c1c1n[NH]nn1)S(N)(=O)=O
InChi:	InChI=1S/C13H12N6O3S/c14-23(21,22)13-11(12-16-18-19-17-12)10(5-6-15-13)9-3-1-8(7-20)2-4-9/h1-6,20H,7H2,(H2,14,21,22)(H,16,17,18,19)
定義日:	2022-04-14
最終更新日:	2023-03-03
公開日:	2023-03-08
識別子（ID）:	(3P)-4-[4-(hydroxymethyl)phenyl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide

NZR

NZR
表記:	(2M)-4'-methyl-2-(2H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide
組成式:	C14 H13 N5 O2 S
SMILES:	Cc1ccc(cc1)c1cccc(c1c1n[NH]nn1)S(N)(=O)=O
InChi:	InChI=1S/C14H13N5O2S/c1-9-5-7-10(8-6-9)11-3-2-4-12(22(15,20)21)13(11)14-16-18-19-17-14/h2-8H,1H3,(H2,15,20,21)(H,16,17,18,19)
定義日:	2022-04-14
最終更新日:	2023-03-03
公開日:	2023-03-08
識別子（ID）:	(2M)-4'-methyl-2-(2H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide

O0F

O0F
表記:	(6P)-4-amino-6-(2H-tetrazol-5-yl)benzene-1,3-disulfonamide
組成式:	C7 H9 N7 O4 S2
SMILES:	NS(=O)(=O)c1cc(c(cc1N)c1n[NH]nn1)S(N)(=O)=O
InChi:	InChI=1S/C7H9N7O4S2/c8-4-1-3(7-11-13-14-12-7)5(19(9,15)16)2-6(4)20(10,17)18/h1-2H,8H2,(H2,9,15,16)(H2,10,17,18)(H,11,12,13,14)
定義日:	2022-04-14
最終更新日:	2023-03-03
公開日:	2023-03-08
識別子（ID）:	(6P)-4-amino-6-(2H-tetrazol-5-yl)benzene-1,3-disulfonamide

O0L

O0L
表記:	(2M)-4'-(hydroxymethyl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-ol
組成式:	C14 H12 N4 O2
SMILES:	OCc1ccc(cc1)c1cccc(O)c1c1nnn[NH]1
InChi:	InChI=1S/C14H12N4O2/c19-8-9-4-6-10(7-5-9)11-2-1-3-12(20)13(11)14-15-17-18-16-14/h1-7,19-20H,8H2,(H,15,16,17,18)
定義日:	2022-04-14
最終更新日:	2023-03-03
公開日:	2023-03-08
識別子（ID）:	(2M)-4'-(hydroxymethyl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-ol

O2F

O2F
表記:	(2S,3R,4R)-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2H-pyrrole-5-carboxylic acid
組成式:	C17 H27 N3 O5 S
SMILES:	C[CH](O)[CH](C=O)[CH]1N=C([CH](S[CH]2CN[CH](C2)C(=O)N(C)C)[CH]1C)C(O)=O
InChi:	InChI=1S/C17H27N3O5S/c1-8-13(11(7-21)9(2)22)19-14(17(24)25)15(8)26-10-5-12(18-6-10)16(23)20(3)4/h7-13,15,18,22H,5-6H2,1-4H3,(H,24,25)/t8-,9-,10+,11-,12+,13-,15-/m1/s1
別名:	Meropenem, bound form
定義日:	2022-08-26
最終更新日:	2023-03-03
公開日:	2023-03-08
識別子（ID）:	(2~{S},3~{R},4~{R})-4-[(3~{S},5~{S})-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid

JNQ

JNQ
表記:	(2S,3R,4S)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid
組成式:	C16 H23 N3 O5 S2
SMILES:	C[CH](O)[CH]([CH]1N=C([CH](SC2CN(C2)C3=NCCS3)[CH]1C)C(O)=O)C(O)=O
InChi:	InChI=1S/C16H23N3O5S2/c1-7-11(10(8(2)20)14(21)22)18-12(15(23)24)13(7)26-9-5-19(6-9)16-17-3-4-25-16/h7-11,13,20H,3-6H2,1-2H3,(H,21,22)(H,23,24)/t7-,8-,10-,11-,13+/m1/s1
別名:	hydrolysed tebipenem
定義日:	2022-05-06
最終更新日:	2023-03-03
公開日:	2023-03-08
識別子（ID）:	(2~{S},3~{R},4~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid

JNX

JNX
表記:	(2~{R},5~{S})-5-(aminocarbonyloxymethyl)-2-[(1~{S})-1-methoxy-2-oxidanyl-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-5,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid
組成式:	C16 H19 N3 O8 S2
SMILES:	CO[C](NC(=O)Cc1sccc1)([CH]2SC[CH](COC(N)=O)C(=N2)C(O)=O)C(O)=O
InChi:	InChI=1S/C16H19N3O8S2/c1-26-16(14(23)24,19-10(20)5-9-3-2-4-28-9)13-18-11(12(21)22)8(7-29-13)6-27-15(17)25/h2-4,8,13H,5-7H2,1H3,(H2,17,25)(H,19,20)(H,21,22)(H,23,24)/t8-,13+,16+/m0/s1
別名:	hydrolysed cefoxitin
定義日:	2022-05-06
最終更新日:	2023-03-03
公開日:	2023-03-08
識別子（ID）:	(2~{R},5~{S})-5-(aminocarbonyloxymethyl)-2-[(1~{S})-1-methoxy-2-oxidanyl-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-5,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid

JO9

JO9
表記:	(2~{R},4~{S})-2-[(1~{R})-2-(azepan-1-yl)-1-formamido-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
組成式:	C15 H25 N3 O4 S
SMILES:	CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC=O)C(=O)N2CCCCCC2
InChi:	InChI=1S/C15H25N3O4S/c1-15(2)11(14(21)22)17-12(23-15)10(16-9-19)13(20)18-7-5-3-4-6-8-18/h9-12,17H,3-8H2,1-2H3,(H,16,19)(H,21,22)/t10-,11-,12+/m0/s1
別名:	mecillinam degradation product
定義日:	2022-05-06
最終更新日:	2023-03-03
公開日:	2023-03-08
識別子（ID）:	(2~{R},4~{S})-2-[(1~{R})-2-(azepan-1-yl)-1-formamido-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

T6B

T6B
表記:	[5-(1-methylpyrrolo[2,3-b]pyridin-4-yl)furan-2-yl]-morpholin-4-yl-methanone
組成式:	C17 H17 N3 O3
SMILES:	Cn1ccc2c(ccnc12)c3oc(cc3)C(=O)N4CCOCC4
InChi:	InChI=1S/C17H17N3O3/c1-19-7-5-13-12(4-6-18-16(13)19)14-2-3-15(23-14)17(21)20-8-10-22-11-9-20/h2-7H,8-11H2,1H3
別名:	1-methyl-4-[5-(morpholin-4-ylcarbonyl)-2-furyl]-1H-pyrrolo[2,3-b]pyridine
定義日:	2022-12-21
最終更新日:	2023-03-03
公開日:	2023-03-08
識別子（ID）:	[5-(1-methylpyrrolo[2,3-b]pyridin-4-yl)furan-2-yl]-morpholin-4-yl-methanone

TIE

TIE
表記:	(3R)-1-[2-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N-{[4-(methylsulfanyl)phenyl]methyl}piperidine-3-carboxamide
組成式:	C26 H28 N6 O S
SMILES:	CSc1ccc(cc1)CNC(=O)C1CCCN(C1)c1ncnc2nn(cc12)c1ccc(C)cc1
InChi:	InChI=1S/C26H28N6OS/c1-18-5-9-21(10-6-18)32-16-23-24(30-32)28-17-29-25(23)31-13-3-4-20(15-31)26(33)27-14-19-7-11-22(34-2)12-8-19/h5-12,16-17,20H,3-4,13-15H2,1-2H3,(H,27,33)/t20-/m1/s1
定義日:	2022-07-25
最終更新日:	2023-03-03
公開日:	2023-03-08
識別子（ID）:	(3R)-1-[2-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N-{[4-(methylsulfanyl)phenyl]methyl}piperidine-3-carboxamide

TIW

TIW
表記:	(3S)-1-[2-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N-{[4-(methylsulfanyl)phenyl]methyl}piperidine-3-carboxamide
組成式:	C26 H28 N6 O S
SMILES:	CSc1ccc(cc1)CNC(=O)C1CCCN(C1)c1ncnc2nn(cc12)c1ccc(C)cc1
InChi:	InChI=1S/C26H28N6OS/c1-18-5-9-21(10-6-18)32-16-23-24(30-32)28-17-29-25(23)31-13-3-4-20(15-31)26(33)27-14-19-7-11-22(34-2)12-8-19/h5-12,16-17,20H,3-4,13-15H2,1-2H3,(H,27,33)/t20-/m0/s1
定義日:	2022-07-25
最終更新日:	2023-03-03
公開日:	2023-03-08
識別子（ID）:	(3S)-1-[2-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N-{[4-(methylsulfanyl)phenyl]methyl}piperidine-3-carboxamide

WIH

WIH
表記:	5-(4-methoxyphenyl)-1H-tetrazole
組成式:	C8 H8 N4 O
SMILES:	COc1ccc(cc1)c1nnn[NH]1
InChi:	InChI=1S/C8H8N4O/c1-13-7-4-2-6(3-5-7)8-9-11-12-10-8/h2-5H,1H3,(H,9,10,11,12)
定義日:	2022-09-13
最終更新日:	2023-03-03
公開日:	2023-03-08
識別子（ID）:	5-(4-methoxyphenyl)-1H-tetrazole

WIK

WIK
表記:	(5P)-5-(4'-methyl[1,1'-biphenyl]-2-yl)-1H-tetrazole
組成式:	C14 H12 N4
SMILES:	Cc1ccc(cc1)c1ccccc1c1nnn[NH]1
InChi:	InChI=1S/C14H12N4/c1-10-6-8-11(9-7-10)12-4-2-3-5-13(12)14-15-17-18-16-14/h2-9H,1H3,(H,15,16,17,18)
定義日:	2022-09-13
最終更新日:	2023-03-03
公開日:	2023-03-08
識別子（ID）:	(5P)-5-(4'-methyl[1,1'-biphenyl]-2-yl)-1H-tetrazole

WJK

WJK
表記:	(2S)-2-ethyl-4-{[(2'M)-2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
組成式:	C23 H22 N6 O
SMILES:	CCC1CN(Cc2ccc(cc2)c2ccccc2c2nnn[NH]2)c2ncccc2O1
InChi:	InChI=1S/C23H22N6O/c1-2-18-15-29(23-21(30-18)8-5-13-24-23)14-16-9-11-17(12-10-16)19-6-3-4-7-20(19)22-25-27-28-26-22/h3-13,18H,2,14-15H2,1H3,(H,25,26,27,28)/t18-/m0/s1
定義日:	2022-09-14
最終更新日:	2023-03-03
公開日:	2023-03-08
識別子（ID）:	(2S)-2-ethyl-4-{[(2'M)-2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine

WMK

WMK
表記:	(1R,2S,3S,4R,5R,9S,11S,12S,14R)-7-amino-2,4,12-trihydroxy-2-(hydroxymethyl)-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.1~3,12~.0~5,11~.0~5,14~]pentadec-7-en-8-ium (non-preferred name)
組成式:	C11 H15 N3 O7
SMILES:	NC=1NC23C(O)C4OC5(O)OC(C2C(OC35)N=1)C4(O)CO
InChi:	InChI=1S/C11H15N3O7/c12-8-13-6-2-4-9(17,1-15)5-3(16)10(2,14-8)7(19-6)11(18,20-4)21-5/h2-7,15-18H,1H2,(H3,12,13,14)/t2-,3+,4-,5+,6+,7+,9+,10-,11+/m1/s1
別名:	4,9-anhydro-tetrodotoxin
定義日:	2022-09-29
最終更新日:	2023-03-03
公開日:	2023-03-08
識別子（ID）:	(1R,2S,3S,4R,5R,9S,11S,12S,14R)-7-amino-2-(hydroxymethyl)-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.1~3,12~.0~5,11~.0~5,14~]pentadec-7-ene-2,4,12-triol (non-preferred name)

YGW

YGW
表記:	N-(4-{3-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxopropoxy}phenyl)methanesulfonamide
組成式:	C20 H23 F2 N3 O4 S
SMILES:	O=C(CN1CCN(CC1)c1ccc(F)c(F)c1)COc1ccc(NS(C)(=O)=O)cc1
InChi:	InChI=1S/C20H23F2N3O4S/c1-30(27,28)23-15-2-5-18(6-3-15)29-14-17(26)13-24-8-10-25(11-9-24)16-4-7-19(21)20(22)12-16/h2-7,12,23H,8-11,13-14H2,1H3
定義日:	2023-02-02
最終更新日:	2023-02-24
公開日:	2023-03-01
識別子（ID）:	N-(4-{3-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxopropoxy}phenyl)methanesulfonamide

XJI

XJI
表記:	(3P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-3-(4-chloro-2-fluorophenyl)-1H-pyrazole-4-carboxamide
組成式:	C19 H14 Cl2 F2 N4 O2
SMILES:	Fc1ccc(cc1Cl)C(CC(N)=O)NC(=O)c1c[NH]nc1c1ccc(Cl)cc1F
InChi:	InChI=1S/C19H14Cl2F2N4O2/c20-10-2-3-11(15(23)6-10)18-12(8-25-27-18)19(29)26-16(7-17(24)28)9-1-4-14(22)13(21)5-9/h1-6,8,16H,7H2,(H2,24,28)(H,25,27)(H,26,29)/t16-/m0/s1
定義日:	2022-11-22
最終更新日:	2023-02-24
公開日:	2023-03-01
識別子（ID）:	(3P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-3-(4-chloro-2-fluorophenyl)-1H-pyrazole-4-carboxamide

Y3E

Y3E
表記:	4-phenyl-1,3-thiazole-2(3H)-thione
組成式:	C9 H7 N S2
SMILES:	S=C1NC(=CS1)c1ccccc1
InChi:	InChI=1S/C9H7NS2/c11-9-10-8(6-12-9)7-4-2-1-3-5-7/h1-6H,(H,10,11)
定義日:	2023-01-03
最終更新日:	2023-02-24
公開日:	2023-03-01
識別子（ID）:	4-phenyl-1,3-thiazole-2(3H)-thione

XNR

XNR
表記:	N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)-4-fluorobenzene-1-sulfonamide
組成式:	C25 H31 F2 N3 O3 S
SMILES:	Fc1ccc(cc1)S(=O)(=O)Nc1cc(F)cc(CN2CC(C)N(CC2)C(=O)C2CCCC2)c1C
InChi:	InChI=1S/C25H31F2N3O3S/c1-17-15-29(11-12-30(17)25(31)19-5-3-4-6-19)16-20-13-22(27)14-24(18(20)2)28-34(32,33)23-9-7-21(26)8-10-23/h7-10,13-14,17,19,28H,3-6,11-12,15-16H2,1-2H3/t17-/m0/s1
定義日:	2022-11-30
最終更新日:	2023-02-24
公開日:	2023-03-01
識別子（ID）:	N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)-4-fluorobenzene-1-sulfonamide

XNX

XNX
表記:	4-[1-(2,6-dichlorobenzoyl)-4-fluoro-1H-indazol-3-yl]benzoic acid
組成式:	C21 H11 Cl2 F N2 O3
SMILES:	O=C(O)c1ccc(cc1)c1nn(c2cccc(F)c21)C(=O)c1c(Cl)cccc1Cl
InChi:	InChI=1S/C21H11Cl2FN2O3/c22-13-3-1-4-14(23)17(13)20(27)26-16-6-2-5-15(24)18(16)19(25-26)11-7-9-12(10-8-11)21(28)29/h1-10H,(H,28,29)
定義日:	2022-11-30
最終更新日:	2023-02-24
公開日:	2023-03-01
識別子（ID）:	4-[1-(2,6-dichlorobenzoyl)-4-fluoro-1H-indazol-3-yl]benzoic acid

XO5

XO5
表記:	(1R,15S)-16-(cyclopropylacetyl)-5-fluoro-20-methyl-9lambda~6~-thia-1,8,16-triazatricyclo[13.3.1.1~3,7~]icosa-3(20),4,6-triene-9,9-dione
組成式:	C22 H32 F N3 O3 S
SMILES:	Fc1cc2CN3CCN(C(=O)CC4CC4)C(CCCCCS(=O)(=O)Nc(c1)c2C)C3
InChi:	InChI=1S/C22H32FN3O3S/c1-16-18-12-19(23)13-21(16)24-30(28,29)10-4-2-3-5-20-15-25(14-18)8-9-26(20)22(27)11-17-6-7-17/h12-13,17,20,24H,2-11,14-15H2,1H3/t20-/m0/s1
定義日:	2022-11-30
最終更新日:	2023-02-24
公開日:	2023-03-01
識別子（ID）:	(1R,15S)-16-(cyclopropylacetyl)-5-fluoro-20-methyl-9lambda~6~-thia-1,8,16-triazatricyclo[13.3.1.1~3,7~]icosa-3(20),4,6-triene-9,9-dione

Y7W

Y7W
表記:	pirtobrutinib
組成式:	C22 H21 F4 N5 O3
SMILES:	FC(F)(F)C(C)n1nc(c2ccc(CNC(=O)c3cc(F)ccc3OC)cc2)c(c1N)C(N)=O
InChi:	InChI=1S/C22H21F4N5O3/c1-11(22(24,25)26)31-19(27)17(20(28)32)18(30-31)13-5-3-12(4-6-13)10-29-21(33)15-9-14(23)7-8-16(15)34-2/h3-9,11H,10,27H2,1-2H3,(H2,28,32)(H,29,33)/t11-/m0/s1
別名:	5-amino-3-{4-[(5-fluoro-2-methoxybenzamido)methyl]phenyl}-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrazole-4-carboxamide
定義日:	2023-01-11
最終更新日:	2023-02-24
公開日:	2023-03-01
識別子（ID）:	5-amino-3-{4-[(5-fluoro-2-methoxybenzamido)methyl]phenyl}-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrazole-4-carboxamide

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