Chemie Search results for query - 日本蛋白質結構資料庫

English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

PDB Info pages Status search Chemie search: 43993 results BIRD

6NC

6NC
Name:	2,2'-oxybis(N-{[4-(3-{2,6-difluoro-3-[(propane-1-sulfonyl)amino]benzoyl}-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl}acetamide)
Formula:	C52 H46 F4 N8 O9 S2
SMILES:	CCCS(=O)(=O)Nc1ccc(F)c(c1F)C(=O)c1c[NH]c2ncc(cc12)c1ccc(cc1)CNC(=O)COCC(=O)NCc1ccc(cc1)c1cc2c(nc1)[NH]cc2C(=O)c1c(F)ccc(NS(=O)(=O)CCC)c1F
InChi:	InChI=1S/C52H46F4N8O9S2/c1-3-17-74(69,70)63-41-15-13-39(53)45(47(41)55)49(67)37-25-61-51-35(37)19-33(23-59-51)31-9-5-29(6-10-31)21-57-43(65)27-73-28-44(66)58-22-30-7-11-32(12-8-30)34-20-36-38(26-62-52(36)60-24-34)50(68)46-40(54)14-16-42(48(46)56)64-75(71,72)18-4-2/h5-16,19-20,23-26,63-64H,3-4,17-18,21-22,27-28H2,1-2H3,(H,57,65)(H,58,66)(H,59,61)(H,60,62)
Definition date:	2016-05-10
Last modified:	2022-10-25
Release date:	2016-09-14
Identifier:	2,2'-oxybis(N-{[4-(3-{2,6-difluoro-3-[(propane-1-sulfonyl)amino]benzoyl}-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl}acetamide)

QNG

QNG
Name:	N-[(1S)-1-(3-{4-chloro-3-[(methylsulfonyl)amino]-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl}-6-[3-methyl-3-(methylsulfonyl)but-1-yn-1-yl]pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-5,5-difluoro-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide
Formula:	C39 H32 Cl F10 N7 O5 S2
SMILES:	C(Cc1cc(F)cc(c1)F)(c2nc(ccc2c3ccc(c4c3n(CC(F)(F)F)nc4NS(C)(=O)=O)Cl)C#CC(S(C)(=O)=O)(C)C)NC(=O)Cn5c6c(c(n5)C(F)(F)F)C7C(C6(F)F)C7
InChi:	InChI=1S/C39H32ClF10N7O5S2/c1-36(2,63(3,59)60)10-9-21-5-6-22(23-7-8-26(40)30-32(23)57(17-37(43,44)45)54-35(30)55-64(4,61)62)31(51-21)27(13-18-11-19(41)14-20(42)12-18)52-28(58)16-56-34-29(33(53-56)39(48,49)50)24-15-25(24)38(34,46)47/h5-8,11-12,14,24-25,27H,13,15-17H2,1-4H3,(H,52,58)(H,54,55)/t24-,25+,27-/m0/s1
Synonyms:	Lenacapavir
Definition date:	2019-11-25
Last modified:	2022-10-25
Release date:	2020-07-01
Identifier:	N-[(1S)-1-(3-{4-chloro-3-[(methylsulfonyl)amino]-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl}-6-[3-methyl-3-(methylsulfonyl)but-1-yn-1-yl]pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-5,5-difluoro-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide

UL9

UL9
Name:	3-isothiocyanatoprop-1-ene
Formula:	C4 H5 N S
SMILES:	C=CCN=C=S
InChi:	InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
Definition date:	2022-08-23
Last modified:	2022-10-21
Release date:	2022-10-26
Identifier:	3-isothiocyanatoprop-1-ene

ULO

ULO
Name:	nonyl(oxo)di(propan-2-yl)-lambda~5~-phosphane
Formula:	C15 H33 O P
SMILES:	O=P(CCCCCCCCC)(C(C)C)C(C)C
InChi:	InChI=1S/C15H33OP/c1-6-7-8-9-10-11-12-13-17(16,14(2)3)15(4)5/h14-15H,6-13H2,1-5H3
Definition date:	2022-08-23
Last modified:	2022-10-21
Release date:	2022-10-26
Identifier:	nonyl(oxo)di(propan-2-yl)-lambda~5~-phosphane

UC7

UC7
Name:	2-butyl-6-(butylamino)-1H-benzo[de]isoquinoline-1,3(2H)-dione
Formula:	C20 H24 N2 O2
SMILES:	O=C1c2ccc(NCCCC)c3cccc(C(=O)N1CCCC)c32
InChi:	InChI=1S/C20H24N2O2/c1-3-5-12-21-17-11-10-16-18-14(17)8-7-9-15(18)19(23)22(20(16)24)13-6-4-2/h7-11,21H,3-6,12-13H2,1-2H3
Definition date:	2022-08-16
Last modified:	2022-10-21
Release date:	2022-10-26
Identifier:	2-butyl-6-(butylamino)-1H-benzo[de]isoquinoline-1,3(2H)-dione

XMY

XMY
Name:	(5S)-4-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-butyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
Formula:	C26 H28 Br F3 N4 O2
SMILES:	C2C(=O)N(c1cccc(c1)OC(F)(F)F)CC(CCCC)N2Cc3n(cnc3)Cc4ccc(Br)cc4
InChi:	InChI=1S/C26H28BrF3N4O2/c1-2-3-5-22-16-34(21-6-4-7-24(12-21)36-26(28,29)30)25(35)17-32(22)15-23-13-31-18-33(23)14-19-8-10-20(27)11-9-19/h4,6-13,18,22H,2-3,5,14-17H2,1H3/t22-/m0/s1
Definition date:	2020-12-21
Last modified:	2022-10-21
Release date:	2022-10-26
Identifier:	(5S)-4-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-butyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one

7T6

7T6
Name:	(2R)-2-[(1S)-1-methoxy-2-oxidanyl-2-oxidanylidene-ethyl]-5-methylidene-2H-1,3-thiazine-4-carboxylic acid
Formula:	C9 H11 N O5 S
SMILES:	CO[CH]([CH]1SCC(=C)C(=N1)C(O)=O)C(O)=O
InChi:	InChI=1S/C9H11NO5S/c1-4-3-16-7(6(15-2)9(13)14)10-5(4)8(11)12/h6-7H,1,3H2,2H3,(H,11,12)(H,13,14)/t6-,7-/m1/s1
Definition date:	2021-10-22
Last modified:	2022-10-21
Release date:	2022-10-26
Identifier:	(2~{R})-2-[(1~{S})-1-methoxy-2-oxidanyl-2-oxidanylidene-ethyl]-5-methylidene-2~{H}-1,3-thiazine-4-carboxylic acid

7TC

7TC
Name:	(2R,3S)-3-methyl-4-methylidene-2-[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2,3-dihydropyrrole-5-carboxylic acid
Formula:	C11 H15 N O4
SMILES:	C[CH](O)[CH](C=O)[CH]1N=C(C(O)=O)C(=C)[CH]1C
InChi:	InChI=1S/C11H15NO4/c1-5-6(2)10(11(15)16)12-9(5)8(4-13)7(3)14/h4-5,7-9,14H,2H2,1,3H3,(H,15,16)/t5-,7+,8+,9+/m0/s1
Definition date:	2021-10-22
Last modified:	2022-10-21
Release date:	2022-10-26
Identifier:	(2~{R},3~{S})-3-methyl-4-methylidene-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2,3-dihydropyrrole-5-carboxylic acid

NK3

NK3
Name:	OTS964
Formula:	C23 H24 N2 O2 S
SMILES:	CN(C)CC(C)c1ccc(cc1)c1c2c(NC(=O)c3sccc32)c(C)cc1O
InChi:	InChI=1S/C23H24N2O2S/c1-13-11-18(26)19(16-7-5-15(6-8-16)14(2)12-25(3)4)20-17-9-10-28-22(17)23(27)24-21(13)20/h5-11,14,26H,12H2,1-4H3,(H,24,27)/t14-/m0/s1
Definition date:	2022-04-05
Last modified:	2022-10-21
Release date:	2022-10-26
Identifier:	(9aM)-9-{4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl}-8-hydroxy-6-methylthieno[2,3-c]quinolin-4(5H)-one

A8I

A8I
Name:	3-benzoylbenzoic acid
Formula:	C14 H10 O3
SMILES:	OC(=O)c1cccc(c1)C(=O)c2ccccc2
InChi:	InChI=1S/C14H10O3/c15-13(10-5-2-1-3-6-10)11-7-4-8-12(9-11)14(16)17/h1-9H,(H,16,17)
Synonyms:	3-(phenylcarbonyl)benzoic acid
Definition date:	2021-11-25
Last modified:	2022-10-21
Release date:	2022-10-26
Identifier:	3-(phenylcarbonyl)benzoic acid

CGI

CGI
Name:	~{N}-[4-(4-chloranylphenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
Formula:	C18 H13 Cl N4 O
SMILES:	Clc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
InChi:	InChI=1S/C18H13ClN4O/c19-12-1-5-14(6-2-12)24-15-7-3-13(4-8-15)23-18-16-9-10-20-17(16)21-11-22-18/h1-11H,(H2,20,21,22,23)
Definition date:	2021-12-14
Last modified:	2022-10-21
Release date:	2022-10-26
Identifier:	~{N}-[4-(4-chloranylphenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

CV6

CV6
Name:	Tezacaftor
Formula:	C26 H27 F3 N2 O6
SMILES:	CC(C)(CO)c1cc2cc(NC(=O)C3(CC3)c3ccc4OC(F)(F)Oc4c3)c(F)cc2n1CC(O)CO
InChi:	InChI=1S/C26H27F3N2O6/c1-24(2,13-33)22-8-14-7-18(17(27)10-19(14)31(22)11-16(34)12-32)30-23(35)25(5-6-25)15-3-4-20-21(9-15)37-26(28,29)36-20/h3-4,7-10,16,32-34H,5-6,11-13H2,1-2H3,(H,30,35)/t16-/m1/s1
Definition date:	2021-11-22
Last modified:	2022-10-21
Release date:	2022-01-12
Identifier:	1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-N-{1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl}cyclopropane-1-carboxamide

1IB

1IB
Name:	N-ethyl-3-fluoranyl-3-[3-fluoranyl-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxamide
Formula:	C18 H24 F2 N2 O
SMILES:	CCNC(=O)[CH]1C[C](F)(C1)c2ccc(CN3CCCC3)c(F)c2
InChi:	InChI=1S/C18H24F2N2O/c1-2-21-17(23)14-10-18(20,11-14)15-6-5-13(16(19)9-15)12-22-7-3-4-8-22/h5-6,9,14H,2-4,7-8,10-12H2,1H3,(H,21,23)/t14-,18-
Definition date:	2021-06-24
Last modified:	2022-10-21
Release date:	2022-10-26
Identifier:	~{N}-ethyl-3-fluoranyl-3-[3-fluoranyl-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxamide

I6H

I6H
Name:	Dexverapamil
Formula:	C27 H38 N2 O4
SMILES:	COc1ccc(CCN(C)CCC[C](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC
InChi:	InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m1/s1
Definition date:	2022-02-15
Last modified:	2022-10-21
Release date:	2022-10-26
Identifier:	(2~{R})-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-propan-2-yl-pentanenitrile

I8L

I8L
Name:	(4~{S})-4-oxidanyl-4,6-dihydrofuro[3,2-c]pyran-2-one
Formula:	C7 H6 O4
SMILES:	O[CH]1OCC=C2OC(=O)C=C12
InChi:	InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2/t7-/m0/s1
Definition date:	2022-06-15
Last modified:	2022-10-21
Release date:	2022-10-26
Identifier:	(4~{S})-4-oxidanyl-4,6-dihydrofuro[3,2-c]pyran-2-one

UOX

UOX
Name:	3-(oxido-lambda~4~-selanyl)-L-alanine
Formula:	C3 H6 N O3 Se
SMILES:	O=C(O)C(N)C[SeH]=O
InChi:	InChI=1S/C3H6NO3Se/c4-2(1-8-7)3(5)6/h2H,1,4H2,(H,5,6)/q-1/t2-/m0/s1
Definition date:	2013-06-13
Last modified:	2022-10-20
Identifier:	3-(oxido-lambda~4~-selanyl)-L-alanine

3M7

3M7
Name:	tert-butyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-14a-[(cyclopropanesulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate
Formula:	C36 H46 Cl N5 O9 S
SMILES:	O=S(=O)(NC(=O)C12NC(=O)C3CC(Oc4ncc(OC)c5ccc(Cl)cc54)CN3C(=O)C(NC(=O)OC(C)(C)C)CCCCCC=CC2C1)C1CC1
InChi:	InChI=1S/C36H46ClN5O9S/c1-35(2,3)51-34(46)39-27-11-9-7-5-6-8-10-21-18-36(21,33(45)41-52(47,48)24-13-14-24)40-30(43)28-17-23(20-42(28)32(27)44)50-31-26-16-22(37)12-15-25(26)29(49-4)19-38-31/h8,10,12,15-16,19,21,23-24,27-28H,5-7,9,11,13-14,17-18,20H2,1-4H3,(H,39,46)(H,40,43)(H,41,45)/b10-8-/t21-,23-,27+,28+,36-/m1/s1
Definition date:	2014-09-22
Last modified:	2022-10-18
Release date:	2014-10-15
Identifier:	tert-butyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-14a-[(cyclopropanesulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate

R0N

R0N
Name:	Roniciclib
Formula:	C18 H21 F3 N4 O3 S
SMILES:	c3(c(nc(Nc2ccc(S(C1CC1)(N)O)cc2)nc3)OC(C(O)C)C)C(F)(F)F
InChi:	InChI=1S/C18H21F3N4O3S/c1-10(26)11(2)28-16-15(18(19,20)21)9-23-17(25-16)24-12-3-5-13(6-4-12)29(22,27)14-7-8-14/h3-6,9-11,14,22,26H,7-8H2,1-2H3,(H,23,24,25)/t10-,11-,29+/m1/s1
Synonyms:	BAY 1000394
Definition date:	2016-02-25
Last modified:	2022-10-18
Release date:	2016-04-27
Identifier:	(2R,3R)-3-{[2-({4-[(R)-amino(cyclopropyl)hydroxy-lambda~4~-sulfanyl]phenyl}amino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy}butan-2-ol

JC9

JC9
Name:	(2~{S})-2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one
Formula:	C13 H16 Cl N O
SMILES:	CN[C]1(CCCCC1=O)c2ccccc2Cl
InChi:	InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3/t13-/m0/s1
Synonyms:	Esketamine
Definition date:	2021-05-18
Last modified:	2022-10-17
Release date:	2021-07-28
Identifier:	(2~{S})-2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one

XQY

XQY
Name:	[3-(dibutylamino)propyl]phosphonic acid
Formula:	C11 H26 N O3 P
SMILES:	C(CCP(O)(O)=O)N(CCCC)CCCC
InChi:	InChI=1S/C11H26NO3P/c1-3-5-8-12(9-6-4-2)10-7-11-16(13,14)15/h3-11H2,1-2H3,(H2,13,14,15)
Definition date:	2021-01-06
Last modified:	2022-10-14
Release date:	2022-10-19
Identifier:	[3-(dibutylamino)propyl]phosphonic acid

TWU

TWU
Name:	(2E,6S)-6-{2-chloro-3-[(2-cyclopropylpyrimidin-5-yl)amino]phenyl}-2-imino-6-methyl-3-[(2S,4S)-2-methyloxan-4-yl]-1,3-diazinan-4-one
Formula:	C24 H29 Cl N6 O2
SMILES:	Clc1c(Nc2cnc(nc2)C2CC2)cccc1C1(C)CC(=O)N(C2CC(C)OCC2)C(=N)N1
InChi:	InChI=1S/C24H29ClN6O2/c1-14-10-17(8-9-33-14)31-20(32)11-24(2,30-23(31)26)18-4-3-5-19(21(18)25)29-16-12-27-22(28-13-16)15-6-7-15/h3-5,12-15,17,29H,6-11H2,1-2H3,(H2,26,30)/t14-,17-,24-/m0/s1
Definition date:	2022-07-29
Last modified:	2022-10-14
Release date:	2022-10-19
Identifier:	(2E,6S)-6-{2-chloro-3-[(2-cyclopropylpyrimidin-5-yl)amino]phenyl}-2-imino-6-methyl-3-[(2S,4S)-2-methyloxan-4-yl]-1,3-diazinan-4-one

ZFC

ZFC
Name:	undecan-1-ol
Formula:	C11 H24 O
SMILES:	OCCCCCCCCCCC
InChi:	InChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3
Definition date:	2013-01-06
Last modified:	2022-10-14
Release date:	2022-10-19
Identifier:	undecan-1-ol

KLF

KLF
Name:	(2~{S},4~{R})-4-oxidanylpyrrolidine-2-carboxamide
Formula:	C5 H10 N2 O2
SMILES:	NC(=O)[CH]1C[CH](O)CN1
InChi:	InChI=1S/C5H10N2O2/c6-5(9)4-1-3(8)2-7-4/h3-4,7-8H,1-2H2,(H2,6,9)/t3-,4+/m1/s1
Definition date:	2022-09-27
Last modified:	2022-10-14
Release date:	2022-10-19
Identifier:	(2~{S},4~{R})-4-oxidanylpyrrolidine-2-carboxamide

WJX

WJX
Name:	(6P)-N-(1,3-dimethyl-1H-pyrazole-4-sulfonyl)-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
Formula:	C26 H34 F3 N7 O4 S
SMILES:	O=S(=O)(NC(=O)c1ccc(nc1N1CC(C)CC1(C)C)n1ccc(OCC(C)(C)C(F)(F)F)n1)c1cn(C)nc1C
InChi:	InChI=1S/C26H34F3N7O4S/c1-16-12-25(5,6)35(13-16)22-18(23(37)33-41(38,39)19-14-34(7)31-17(19)2)8-9-20(30-22)36-11-10-21(32-36)40-15-24(3,4)26(27,28)29/h8-11,14,16H,12-13,15H2,1-7H3,(H,33,37)/t16-/m0/s1
Synonyms:	Elexacaftor
Definition date:	2022-09-16
Last modified:	2022-10-14
Release date:	2022-10-19
Identifier:	(6P)-N-(1,3-dimethyl-1H-pyrazole-4-sulfonyl)-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

WP3

WP3
Name:	N~5~-[(2P,4S)-2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-N~4~,N~4~,1-trimethyl-1H-pyrazole-4,5-dicarboxamide
Formula:	C20 H18 F N7 O2
SMILES:	O=C(c1cnn(C)c1C(=O)Nc1ccn2cc(nc2n1)c1cccc(F)c1)N(C)C
InChi:	InChI=1S/C20H18FN7O2/c1-26(2)19(30)14-10-22-27(3)17(14)18(29)24-16-7-8-28-11-15(23-20(28)25-16)12-5-4-6-13(21)9-12/h4-11H,1-3H3,(H,23,24,25,29)
Definition date:	2022-10-10
Last modified:	2022-10-14
Release date:	2022-10-19
Identifier:	N~5~-[(2P,4S)-2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-N~4~,N~4~,1-trimethyl-1H-pyrazole-4,5-dicarboxamide

<280 281 282 283 284 285 286287288 289 290 291 292 293 294 295 >

224931

數據於2024-09-11公開中

PDB statistics

PDBj update info

Contact PDBj

numon