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: 35455 件 BIRD

UVM

UVM
表記:	ethyl morpholine-4-carboxylate
組成式:	C7 H13 N O3
SMILES:	C1OCCN(C(OCC)=O)C1
InChi:	InChI=1S/C7H13NO3/c1-2-11-7(9)8-3-5-10-6-4-8/h2-6H2,1H3
定義日:	2020-06-02
最終更新日:	2020-06-12
公開日:	2020-06-17
識別子（ID）:	ethyl morpholine-4-carboxylate

UVS

UVS
表記:	5-(methoxymethyl)-1,3,4-thiadiazol-2-amine
組成式:	C4 H7 N3 O S
SMILES:	n1nc(COC)sc1N
InChi:	InChI=1S/C4H7N3OS/c1-8-2-3-6-7-4(5)9-3/h2H2,1H3,(H2,5,7)
定義日:	2020-06-02
最終更新日:	2020-06-12
公開日:	2020-06-17
識別子（ID）:	5-(methoxymethyl)-1,3,4-thiadiazol-2-amine

UVV

UVV
表記:	3-amino-1,6-dimethylpyridin-2(1H)-one
組成式:	C7 H10 N2 O
SMILES:	N1(C(C)=CC=C(C1=O)N)C
InChi:	InChI=1S/C7H10N2O/c1-5-3-4-6(8)7(10)9(5)2/h3-4H,8H2,1-2H3
定義日:	2020-06-02
最終更新日:	2020-06-12
公開日:	2020-06-17
識別子（ID）:	3-amino-1,6-dimethylpyridin-2(1H)-one

UVY

UVY
表記:	2-(1-ethyl-1H-pyrazol-4-yl)ethan-1-ol
組成式:	C7 H12 N2 O
SMILES:	n1cc(CCO)cn1CC
InChi:	InChI=1S/C7H12N2O/c1-2-9-6-7(3-4-10)5-8-9/h5-6,10H,2-4H2,1H3
定義日:	2020-06-02
最終更新日:	2020-06-12
公開日:	2020-06-17
識別子（ID）:	2-(1-ethyl-1H-pyrazol-4-yl)ethan-1-ol

UW7

UW7
表記:	(6S)-1-methyl-4,5,6,7-tetrahydro-1H-benzotriazole-6-carboxylic acid
組成式:	C8 H11 N3 O2
SMILES:	n2n(c1CC(C(O)=O)CCc1n2)C
InChi:	InChI=1S/C8H11N3O2/c1-11-7-4-5(8(12)13)2-3-6(7)9-10-11/h5H,2-4H2,1H3,(H,12,13)/t5-/m0/s1
定義日:	2020-06-02
最終更新日:	2020-06-12
公開日:	2020-06-17
識別子（ID）:	(6S)-1-methyl-4,5,6,7-tetrahydro-1H-benzotriazole-6-carboxylic acid

UWD

UWD
表記:	N-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)methanamine
組成式:	C8 H10 N4
SMILES:	n2c(n1ccccc1n2)CNC
InChi:	InChI=1S/C8H10N4/c1-9-6-8-11-10-7-4-2-3-5-12(7)8/h2-5,9H,6H2,1H3
定義日:	2020-06-02
最終更新日:	2020-06-12
公開日:	2020-06-17
識別子（ID）:	N-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)methanamine

UWG

UWG
表記:	(1S)-1-(1-cyclopentyl-1H-pyrazol-4-yl)ethan-1-ol
組成式:	C10 H16 N2 O
SMILES:	n1(cc(C(C)O)cn1)C2CCCC2
InChi:	InChI=1S/C10H16N2O/c1-8(13)9-6-11-12(7-9)10-4-2-3-5-10/h6-8,10,13H,2-5H2,1H3/t8-/m0/s1
定義日:	2020-06-02
最終更新日:	2020-06-12
公開日:	2020-06-17
識別子（ID）:	(1S)-1-(1-cyclopentyl-1H-pyrazol-4-yl)ethan-1-ol

UWS

UWS
表記:	6-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridazin-3(2H)-one
組成式:	C10 H11 N3 O2
SMILES:	N=2N(Cc1cc(C)no1)C(C=CC=2C)=O
InChi:	InChI=1S/C10H11N3O2/c1-7-3-4-10(14)13(11-7)6-9-5-8(2)12-15-9/h3-5H,6H2,1-2H3
定義日:	2020-06-03
最終更新日:	2020-06-12
公開日:	2020-06-17
識別子（ID）:	6-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridazin-3(2H)-one

UWV

UWV
表記:	2-fluoro-N-[(1H-pyrazol-3-yl)methyl]aniline
組成式:	C10 H10 F N3
SMILES:	n2nc(CNc1ccccc1F)cc2
InChi:	InChI=1S/C10H10FN3/c11-9-3-1-2-4-10(9)12-7-8-5-6-13-14-8/h1-6,12H,7H2,(H,13,14)
定義日:	2020-06-03
最終更新日:	2020-06-12
公開日:	2020-06-17
識別子（ID）:	2-fluoro-N-[(1H-pyrazol-3-yl)methyl]aniline

UWY

UWY
表記:	N-(1-ethyl-1H-pyrazol-4-yl)cyclopentanecarboxamide
組成式:	C11 H17 N3 O
SMILES:	N(c1cnn(c1)CC)C(=O)C2CCCC2
InChi:	InChI=1S/C11H17N3O/c1-2-14-8-10(7-12-14)13-11(15)9-5-3-4-6-9/h7-9H,2-6H2,1H3,(H,13,15)
定義日:	2020-06-03
最終更新日:	2020-06-12
公開日:	2020-06-17
識別子（ID）:	N-(1-ethyl-1H-pyrazol-4-yl)cyclopentanecarboxamide

UX1

UX1
表記:	1-[(2-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide
組成式:	C12 H14 F N O
SMILES:	c1(c(cccc1)F)CC2(CC2)C(NC)=O
InChi:	InChI=1S/C12H14FNO/c1-14-11(15)12(6-7-12)8-9-4-2-3-5-10(9)13/h2-5H,6-8H2,1H3,(H,14,15)
定義日:	2020-06-03
最終更新日:	2020-06-12
公開日:	2020-06-17
識別子（ID）:	1-[(2-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide

UX7

UX7
表記:	N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
組成式:	C12 H12 N2 O2 S
SMILES:	N(C(=O)C1CC1)c2sc3c(n2)ccc(OC)c3
InChi:	InChI=1S/C12H12N2O2S/c1-16-8-4-5-9-10(6-8)17-12(13-9)14-11(15)7-2-3-7/h4-7H,2-3H2,1H3,(H,13,14,15)
定義日:	2020-06-03
最終更新日:	2020-06-12
公開日:	2020-06-17
識別子（ID）:	N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide

UXA

UXA
表記:	~{N}-cyclopropyl-1,3-benzodioxole-5-carboxamide
組成式:	C11 H11 N O3
SMILES:	c1(cc2c(cc1)OCO2)C(NC3CC3)=O
InChi:	InChI=1S/C11H11NO3/c13-11(12-8-2-3-8)7-1-4-9-10(5-7)15-6-14-9/h1,4-5,8H,2-3,6H2,(H,12,13)
定義日:	2020-06-03
最終更新日:	2020-06-12
公開日:	2020-06-17
識別子（ID）:	N-cyclopropyl-2H-1,3-benzodioxole-5-carboxamide

UXD

UXD
表記:	(1H-pyrazol-4-yl)(pyrrolidin-1-yl)methanone
組成式:	C8 H11 N3 O
SMILES:	n1cc(cn1)C(N2CCCC2)=O
InChi:	InChI=1S/C8H11N3O/c12-8(7-5-9-10-6-7)11-3-1-2-4-11/h5-6H,1-4H2,(H,9,10)
定義日:	2020-06-03
最終更新日:	2020-06-12
公開日:	2020-06-17
識別子（ID）:	(1H-pyrazol-4-yl)(pyrrolidin-1-yl)methanone

UXG

UXG
表記:	1-(diphenylmethyl)azetidin-3-ol
組成式:	C16 H17 N O
SMILES:	c1(ccccc1)C(c2ccccc2)N3CC(C3)O
InChi:	InChI=1S/C16H17NO/c18-15-11-17(12-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-16,18H,11-12H2
定義日:	2020-06-03
最終更新日:	2020-06-12
公開日:	2020-06-17
識別子（ID）:	1-(diphenylmethyl)azetidin-3-ol

UXJ

UXJ
表記:	2-fluoro-N-[(3-methyl-1H-pyrazol-4-yl)methyl]aniline
組成式:	C11 H12 F N3
SMILES:	n2cc(CNc1ccccc1F)c(n2)C
InChi:	InChI=1S/C11H12FN3/c1-8-9(7-14-15-8)6-13-11-5-3-2-4-10(11)12/h2-5,7,13H,6H2,1H3,(H,14,15)
定義日:	2020-06-03
最終更新日:	2020-06-12
公開日:	2020-06-17
識別子（ID）:	2-fluoro-N-[(3-methyl-1H-pyrazol-4-yl)methyl]aniline

DT0

DT0
表記:	1-[(10~{R},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.3.1]octacosa-1(27),24(28),25-trien-10-yl]guanidine
組成式:	C32 H54 N10 O5
SMILES:	NCCCC[CH]1NC(=O)Cc2cccc(CNC(=O)CCCNC(=O)[CH](CCCCNC(=O)[CH](CCCCN)NC1=O)NC(N)=N)c2
InChi:	InChI=1S/C32H54N10O5/c33-15-4-1-11-24-29(45)37-17-6-3-13-25(42-32(35)36)30(46)38-18-8-14-27(43)39-21-23-10-7-9-22(19-23)20-28(44)40-26(31(47)41-24)12-2-5-16-34/h7,9-10,19,24-26H,1-6,8,11-18,20-21,33-34H2,(H,37,45)(H,38,46)(H,39,43)(H,40,44)(H,41,47)(H4,35,36,42)/t24-,25+,26-/m0/s1
定義日:	2019-08-23
最終更新日:	2020-06-12
公開日:	2020-06-17
識別子（ID）:	1-[(10~{R},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.3.1]octacosa-1(27),24(28),25-trien-10-yl]guanidine

DUU

DUU
表記:	1-[(10~{R},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.2.2]octacosa-1(26),24,27-trien-10-yl]guanidine
組成式:	C32 H54 N10 O5
SMILES:	NCCCC[CH]1NC(=O)[CH](CCCCN)NC(=O)Cc2ccc(CNC(=O)CCCNC(=O)[CH](CCCCNC1=O)NC(N)=N)cc2
InChi:	InChI=1S/C32H54N10O5/c33-16-4-1-8-24-29(45)37-18-6-3-10-25(42-32(35)36)30(46)38-19-7-11-27(43)39-21-23-14-12-22(13-15-23)20-28(44)40-26(31(47)41-24)9-2-5-17-34/h12-15,24-26H,1-11,16-21,33-34H2,(H,37,45)(H,38,46)(H,39,43)(H,40,44)(H,41,47)(H4,35,36,42)/t24-,25+,26-/m0/s1
定義日:	2019-09-03
最終更新日:	2020-06-12
公開日:	2020-06-17
識別子（ID）:	1-[(10~{R},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.2.2]octacosa-1(26),24,27-trien-10-yl]guanidine

DV0

DV0
表記:	1-[(5~{R},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
組成式:	C31 H52 N10 O5
SMILES:	C[CH]1NC(=O)[CH](CCCCNC(=O)[CH](CCCCN)NC(=O)[CH](CCCCN)NC(=O)Cc2cccc(CNC1=O)c2)NC(N)=N
InChi:	InChI=1S/C31H52N10O5/c1-20-27(43)37-19-22-10-8-9-21(17-22)18-26(42)39-24(12-3-6-15-33)30(46)40-23(11-2-5-14-32)28(44)36-16-7-4-13-25(29(45)38-20)41-31(34)35/h8-10,17,20,23-25H,2-7,11-16,18-19,32-33H2,1H3,(H,36,44)(H,37,43)(H,38,45)(H,39,42)(H,40,46)(H4,34,35,41)/t20-,23+,24+,25-/m1/s1
定義日:	2019-09-03
最終更新日:	2020-06-12
公開日:	2020-06-17
識別子（ID）:	1-[(5~{R},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine

OWV

OWV
表記:	(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(pentan-3-yl)-3,4-dihydrophthalazin-2(1H)-yl]prop-2-en-1-one
組成式:	C29 H36 N6 O3
SMILES:	c3(C=CC(N2C(c1ccccc1CN2)C(CC)CC)=O)cc(cc(c3OC)OC)Cc4c(nc(N)nc4)N
InChi:	InChI=1S/C29H36N6O3/c1-5-19(6-2)26-23-10-8-7-9-21(23)17-33-35(26)25(36)12-11-20-13-18(15-24(37-3)27(20)38-4)14-22-16-32-29(31)34-28(22)30/h7-13,15-16,19,26,33H,5-6,14,17H2,1-4H3,(H4,30,31,32,34)/b12-11+/t26-/m0/s1
定義日:	2019-07-12
最終更新日:	2020-06-12
公開日:	2020-06-17
識別子（ID）:	(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(pentan-3-yl)-3,4-dihydrophthalazin-2(1H)-yl]prop-2-en-1-one

D43

D43
表記:	~{tert}-butyl (2'~{S},3~{S})-2-oxidanylidene-2'-propan-2-yl-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate
組成式:	C19 H26 N2 O3
SMILES:	CC(C)[CH]1N(CC[C]12C(=O)Nc3ccccc23)C(=O)OC(C)(C)C
InChi:	InChI=1S/C19H26N2O3/c1-12(2)15-19(10-11-21(15)17(23)24-18(3,4)5)13-8-6-7-9-14(13)20-16(19)22/h6-9,12,15H,10-11H2,1-5H3,(H,20,22)/t15-,19-/m0/s1
定義日:	2019-06-21
最終更新日:	2020-06-12
公開日:	2020-06-17
識別子（ID）:	~{tert}-butyl (2'~{S},3~{S})-2-oxidanylidene-2'-propan-2-yl-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate

D9U

D9U
表記:	1-[(10~{S},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.2.2]octacosa-1(27),24(28),25-trien-10-yl]guanidine
組成式:	C32 H54 N10 O5
SMILES:	NCCCC[CH]1NC(=O)[CH](CCCCN)NC(=O)Cc2ccc(CNC(=O)CCCNC(=O)[CH](CCCCNC1=O)NC(N)=N)cc2
InChi:	InChI=1S/C32H54N10O5/c33-16-4-1-8-24-29(45)37-18-6-3-10-25(42-32(35)36)30(46)38-19-7-11-27(43)39-21-23-14-12-22(13-15-23)20-28(44)40-26(31(47)41-24)9-2-5-17-34/h12-15,24-26H,1-11,16-21,33-34H2,(H,37,45)(H,38,46)(H,39,43)(H,40,44)(H,41,47)(H4,35,36,42)/t24-,25-,26-/m0/s1
定義日:	2019-07-25
最終更新日:	2020-06-12
公開日:	2020-06-17
識別子（ID）:	1-[(10~{S},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.2.2]octacosa-1(27),24(28),25-trien-10-yl]guanidine

DE0

DE0
表記:	1-[(9~{R},16~{S},19~{S})-16,19-bis(4-azanylbutyl)-4,8,15,18,21-pentakis(oxidanylidene)-3,7,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-trien-9-yl]guanidine
組成式:	C31 H52 N10 O5
SMILES:	NCCCC[CH]1NC(=O)Cc2cccc(CNC(=O)CCNC(=O)[CH](CCCCNC(=O)[CH](CCCCN)NC1=O)NC(N)=N)c2
InChi:	InChI=1S/C31H52N10O5/c32-14-4-1-10-23-28(44)36-16-6-3-12-24(41-31(34)35)29(45)37-17-13-26(42)38-20-22-9-7-8-21(18-22)19-27(43)39-25(30(46)40-23)11-2-5-15-33/h7-9,18,23-25H,1-6,10-17,19-20,32-33H2,(H,36,44)(H,37,45)(H,38,42)(H,39,43)(H,40,46)(H4,34,35,41)/t23-,24+,25-/m0/s1
定義日:	2019-07-30
最終更新日:	2020-06-12
公開日:	2020-06-17
識別子（ID）:	1-[(9~{R},16~{S},19~{S})-16,19-bis(4-azanylbutyl)-4,8,15,18,21-pentakis(oxidanylidene)-3,7,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-trien-9-yl]guanidine

DE6

DE6
表記:	1-[(5~{S},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
組成式:	C31 H52 N10 O5
SMILES:	C[CH]1NC(=O)[CH](CCCCNC(=O)[CH](CCCCN)NC(=O)[CH](CCCCN)NC(=O)Cc2cccc(CNC1=O)c2)NC(N)=N
InChi:	InChI=1S/C31H52N10O5/c1-20-27(43)37-19-22-10-8-9-21(17-22)18-26(42)39-24(12-3-6-15-33)30(46)40-23(11-2-5-14-32)28(44)36-16-7-4-13-25(29(45)38-20)41-31(34)35/h8-10,17,20,23-25H,2-7,11-16,18-19,32-33H2,1H3,(H,36,44)(H,37,43)(H,38,45)(H,39,42)(H,40,46)(H4,34,35,41)/t20-,23-,24-,25+/m0/s1
定義日:	2019-07-30
最終更新日:	2020-06-12
公開日:	2020-06-17
識別子（ID）:	1-[(5~{S},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine

O7S

O7S
表記:	(3R,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-3,4,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,7H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,22-trione
組成式:	C30 H40 F N3 O6
SMILES:	C2(CC(Cc1nc(co1)C(N3C(C(OC(C(C)C)C(C=CC(=O)NCC=CC(=C2)C)C/C=C)=O)CCC3)=O)F)O
InChi:	InChI=1S/C30H40FN3O6/c1-5-8-21-11-12-26(36)32-13-6-9-20(4)15-23(35)16-22(31)17-27-33-24(18-39-27)29(37)34-14-7-10-25(34)30(38)40-28(21)19(2)3/h5-6,9,11-12,15,18-19,21-23,25,28,35H,1,7-8,10,13-14,16-17H2,2-4H3,(H,32,36)/b9-6+,12-11+,20-15+/t21-,22-,23-,25-,28-/m1/s1
定義日:	2019-06-17
最終更新日:	2020-06-12
公開日:	2020-06-17
識別子（ID）:	(3R,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-3,4,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,7H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,22-trione

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