Chemie Search results for query - Protein Data Bank Japan

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: 39836 results BIRD

FJM

FJM
Name:	(5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(8-phenyloctyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide (non-preferred name)
Formula:	C36 H62 N2 O10
SMILES:	C1(O)C(OC(C(C1O)O)OCC(C(C(CCCC(=O)NCCCCCCCCc2ccccc2)O)O)NC(=O)CCCCCCC)CO
InChi:	InChI=1S/C36H62N2O10/c1-2-3-4-7-14-21-31(42)38-27(25-47-36-35(46)34(45)33(44)29(24-39)48-36)32(43)28(40)20-16-22-30(41)37-23-15-9-6-5-8-11-17-26-18-12-10-13-19-26/h10,12-13,18-19,27-29,32-36,39-40,43-46H,2-9,11,14-17,20-25H2,1H3,(H,37,41)(H,38,42)/t27-,28+,29+,32-,33-,34-,35+,36-/m0/s1
Definition date:	2018-04-05
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	(5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(8-phenyloctyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide (non-preferred name)

K94

K94
Name:	4-(difluoromethyl)-L-leucine
Formula:	C7 H13 F2 N O2
SMILES:	O=C(O)C(N)CC(C)(C)C(F)F
InChi:	InChI=1S/C7H13F2NO2/c1-7(2,6(8)9)3-4(10)5(11)12/h4,6H,3,10H2,1-2H3,(H,11,12)/t4-/m0/s1
Definition date:	2018-11-12
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	4-(difluoromethyl)-L-leucine

KFV

KFV
Name:	[1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-1-oxidanylidene-propan-2-ylidene]-bis(oxidanidyl)azanium
Formula:	C24 H38 N8 O19 P3 S
SMILES:	n1cnc2c(c1N)ncn2C3C(O)C(C(O3)COP(OP(OCC(C(C(=O)NCCC(=O)NCCSC(C(=[N+]([O-])[O-])C)=O)O)(C)C)(=O)O)(O)=O)OP(O)(O)=O
InChi:	InChI=1S/C24H38N8O19P3S/c1-12(32(38)39)23(37)55-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-11,13,16-18,22,34-35H,4-9H2,1-3H3,(H8-,25,26,27,28,29,33,36,37,38,39,40,41,42,43,44,45,46)/q-1/t13-,16-,17-,18+,22-/m1/s1
Definition date:	2018-12-03
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	[(3S,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-20-(dioxido-lambda~5~-azanylidene)-3,5,9-trihydroxy-8,8,20-trimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaicos-1-yl]oxidanide (non-preferred name)

KG7

KG7
Name:	(2E)-2-(hydroxyimino)propanoic acid
Formula:	C3 H5 N O3
SMILES:	O=C(O)C(=NO)C
InChi:	InChI=1S/C3H5NO3/c1-2(4-7)3(5)6/h7H,1H3,(H,5,6)/b4-2+
Definition date:	2018-12-03
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	(2E)-2-(hydroxyimino)propanoic acid

KGJ

KGJ
Name:	[1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylamino]-1-oxidanylidene-propan-2-ylidene]-bis(oxidanidyl)azanium
Formula:	C24 H39 N9 O19 P3
SMILES:	n1c(c2c(nc1)n(cn2)C3OC(C(C3O)OP(=O)(O)O)COP(OP(OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)/C(C)=[N+]([O-])[O-])(O)=O)(O)=O)N
InChi:	InChI=1S/C24H39N9O19P3/c1-12(33(39)40)21(37)28-7-6-26-14(34)4-5-27-22(38)18(36)24(2,3)9-49-55(46,47)52-54(44,45)48-8-13-17(51-53(41,42)43)16(35)23(50-13)32-11-31-15-19(25)29-10-30-20(15)32/h10-11,13,16-18,23,35-36H,4-9H2,1-3H3,(H9-,25,26,27,28,29,30,34,37,38,39,40,41,42,43,44,45,46,47)/q-1/t13-,16-,17-,18+,23-/m1/s1
Definition date:	2018-12-03
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	[(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-20-(dioxido-lambda~5~-azanylidene)-3,5,9-trihydroxy-8,8,20-trimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-11,15,18-triaza-3lambda~5~,5lambda~5~-diphosphaicos-1-yl]oxidanide (non-preferred name)

FO4

FO4
Name:	sphingomyelin
Formula:	C47 H94 N2 O6 P
SMILES:	CCCCCCCCCCCCCC=C[CH](O)[CH](CO[P]([OH-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC
InChi:	InChI=1S/C47H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h20-21,38,40,45-46,50,52H,6-19,22-37,39,41-44H2,1-5H3/q-1/p+1/b21-20-,40-38+/t45-,46+/m0/s1
Definition date:	2018-04-10
Last modified:	2019-04-05
Release date:	2019-04-10

D5B

D5B
Name:	[8-(azaniumylmethyl)anthracen-1-yl]methylazanium
Formula:	C16 H18 N2
SMILES:	[NH3+]Cc1cccc2cc3cccc(C[NH3+])c3cc12
InChi:	InChI=1S/C16H16N2/c17-9-13-5-1-3-11-7-12-4-2-6-14(10-18)16(12)8-15(11)13/h1-8H,9-10,17-18H2/p+2
Definition date:	2017-12-21
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	[8-(azaniumylmethyl)anthracen-1-yl]methylazanium

D5Z

D5Z
Name:	(4aS,8aR)-2-[1-(2-aminoquinazolin-4-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one
Formula:	C29 H32 N6 O3
SMILES:	COc1ccc(cc1OC)C2=NN(C3CCN(CC3)c4nc(N)nc5ccccc45)C(=O)[CH]6CC=CC[CH]26
InChi:	InChI=1S/C29H32N6O3/c1-37-24-12-11-18(17-25(24)38-2)26-20-7-3-4-8-21(20)28(36)35(33-26)19-13-15-34(16-14-19)27-22-9-5-6-10-23(22)31-29(30)32-27/h3-6,9-12,17,19-21H,7-8,13-16H2,1-2H3,(H2,30,31,32)/t20-,21+/m0/s1
Definition date:	2017-12-28
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	(4~{a}~{S},8~{a}~{R})-2-[1-(2-azanylquinazolin-4-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one

D62

D62
Name:	(4aS,8aR)-2-(1-{2-aminothieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-4-(3,4- dimethoxyphenyl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one
Formula:	C27 H30 N6 O3 S
SMILES:	COc1ccc(cc1OC)C2=NN(C3CCN(CC3)c4nc(N)nc5sccc45)C(=O)[CH]6CC=CC[CH]26
InChi:	InChI=1S/C27H30N6O3S/c1-35-21-8-7-16(15-22(21)36-2)23-18-5-3-4-6-19(18)26(34)33(31-23)17-9-12-32(13-10-17)24-20-11-14-37-25(20)30-27(28)29-24/h3-4,7-8,11,14-15,17-19H,5-6,9-10,12-13H2,1-2H3,(H2,28,29,30)/t18-,19+/m0/s1
Definition date:	2017-12-28
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	(4~{a}~{S},8~{a}~{R})-2-[1-(2-azanylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one

D68

D68
Name:	1-(2-{4-[(4aS,8aR)-4-[3,4-bis(difluoromethoxy)phenyl]-1-oxo-1,2,4a,5,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl}-2-oxoethyl)-4,4-dimethylpiperidine-2,6-dione
Formula:	C30 H34 F4 N4 O6
SMILES:	CC1(C)CC(=O)N(CC(=O)N2CCC(CC2)N3N=C([CH]4CC=CC[CH]4C3=O)c5ccc(OC(F)F)c(OC(F)F)c5)C(=O)C1
InChi:	InChI=1S/C30H34F4N4O6/c1-30(2)14-23(39)37(24(40)15-30)16-25(41)36-11-9-18(10-12-36)38-27(42)20-6-4-3-5-19(20)26(35-38)17-7-8-21(43-28(31)32)22(13-17)44-29(33)34/h3-4,7-8,13,18-20,28-29H,5-6,9-12,14-16H2,1-2H3/t19-,20+/m0/s1
Definition date:	2017-12-29
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	1-[2-[4-[(4~{a}~{S},8~{a}~{R})-4-[3,4-bis[bis(fluoranyl)methoxy]phenyl]-1-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-2-yl]piperidin-1-yl]-2-oxidanylidene-ethyl]-4,4-dimethyl-piperidine-2,6-dione

EJW

EJW
Name:	(3-phenyl-1,2-oxazol-5-yl)methylazanium
Formula:	C10 H11 N2 O
SMILES:	[NH3+]Cc1onc(c1)c2ccccc2
InChi:	InChI=1S/C10H10N2O/c11-7-9-6-10(12-13-9)8-4-2-1-3-5-8/h1-6H,7,11H2/p+1
Definition date:	2018-03-23
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	(3-phenyl-1,2-oxazol-5-yl)methylazanium

ENZ

ENZ
Name:	(4~{R})-5-methyl-4-phenyl-2-pyridin-2-yl-pyrazolidin-3-one
Formula:	C15 H15 N3 O
SMILES:	C[CH]1NN(C(=O)[CH]1c2ccccc2)c3ccccn3
InChi:	InChI=1S/C15H15N3O/c1-11-14(12-7-3-2-4-8-12)15(19)18(17-11)13-9-5-6-10-16-13/h2-11,14,17H,1H3/t11-,14+/m1/s1
Definition date:	2018-04-03
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	(4~{R})-5-methyl-4-phenyl-2-pyridin-2-yl-pyrazolidin-3-one

EO8

EO8
Name:	4-(2-carboxyphenyl)carbonyl-2-nitro-benzoic acid
Formula:	C15 H9 N O7
SMILES:	OC(=O)c1ccccc1C(=O)c2ccc(C(O)=O)c(c2)[N+]([O-])=O
InChi:	InChI=1S/C15H9NO7/c17-13(9-3-1-2-4-10(9)14(18)19)8-5-6-11(15(20)21)12(7-8)16(22)23/h1-7H,(H,18,19)(H,20,21)
Definition date:	2018-04-03
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	4-(2-carboxyphenyl)carbonyl-2-nitro-benzoic acid

KOY

KOY
Name:	5'-O-{3-[3-(2-carboxyphenyl)-3-oxopropyl]phenyl}adenosine
Formula:	C26 H25 N5 O7
SMILES:	c12n(cnc1c(ncn2)N)C5OC(COc4cc(CCC(c3c(C(O)=O)cccc3)=O)ccc4)C(O)C5O
InChi:	InChI=1S/C26H25N5O7/c27-23-20-24(29-12-28-23)31(13-30-20)25-22(34)21(33)19(38-25)11-37-15-5-3-4-14(10-15)8-9-18(32)16-6-1-2-7-17(16)26(35)36/h1-7,10,12-13,19,21-22,25,33-34H,8-9,11H2,(H,35,36)(H2,27,28,29)/t19-,21-,22-,25-/m1/s1
Definition date:	2019-01-03
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	5'-O-{3-[3-(2-carboxyphenyl)-3-oxopropyl]phenyl}adenosine

GT7

GT7
Name:	2-cyano-~{N}-cyclohexyl-ethanamide
Formula:	C9 H14 N2 O
SMILES:	O=C(CC#N)NC1CCCCC1
InChi:	InChI=1S/C9H14N2O/c10-7-6-9(12)11-8-4-2-1-3-5-8/h8H,1-6H2,(H,11,12)
Definition date:	2018-06-01
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	2-cyano-~{N}-cyclohexyl-ethanamide

GUG

GUG
Name:	~{N}-propan-2-ylquinoline-2-carboxamide
Formula:	C13 H14 N2 O
SMILES:	CC(C)NC(=O)c1ccc2ccccc2n1
InChi:	InChI=1S/C13H14N2O/c1-9(2)14-13(16)12-8-7-10-5-3-4-6-11(10)15-12/h3-9H,1-2H3,(H,14,16)
Definition date:	2018-06-01
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	~{N}-propan-2-ylquinoline-2-carboxamide

GUV

GUV
Name:	1-methyl-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea
Formula:	C13 H14 N4 O
SMILES:	CNC(=O)Nc1cccc(c1)c2ccnc(C)n2
InChi:	InChI=1S/C13H14N4O/c1-9-15-7-6-12(16-9)10-4-3-5-11(8-10)17-13(18)14-2/h3-8H,1-2H3,(H2,14,17,18)
Definition date:	2018-06-01
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	1-methyl-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea

GV4

GV4
Name:	2-cyano-~{N}-(1,3,5-trimethylpyrazol-4-yl)ethanamide
Formula:	C9 H12 N4 O
SMILES:	Cn1nc(C)c(NC(=O)CC#N)c1C
InChi:	InChI=1S/C9H12N4O/c1-6-9(7(2)13(3)12-6)11-8(14)4-5-10/h4H2,1-3H3,(H,11,14)
Definition date:	2018-06-01
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	2-cyano-~{N}-(1,3,5-trimethylpyrazol-4-yl)ethanamide

GVV

GVV
Name:	~{N}-(4-methyl-2-oxidanyl-phenyl)propanamide
Formula:	C10 H13 N O2
SMILES:	CCC(=O)Nc1ccc(C)cc1O
InChi:	InChI=1S/C10H13NO2/c1-3-10(13)11-8-5-4-7(2)6-9(8)12/h4-6,12H,3H2,1-2H3,(H,11,13)
Definition date:	2018-06-01
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	~{N}-(4-methyl-2-oxidanyl-phenyl)propanamide

GWA

GWA
Name:	~{N}-(3-acetamidophenyl)-2-methoxy-ethanamide
Formula:	C11 H14 N2 O3
SMILES:	COCC(=O)Nc1cccc(NC(C)=O)c1
InChi:	InChI=1S/C11H14N2O3/c1-8(14)12-9-4-3-5-10(6-9)13-11(15)7-16-2/h3-6H,7H2,1-2H3,(H,12,14)(H,13,15)
Definition date:	2018-06-01
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	~{N}-(3-acetamidophenyl)-2-methoxy-ethanamide

HMV

HMV
Name:	2-[(9H-carbazol-3-yl)oxy]-N,N-dimethylethan-1-amine
Formula:	C16 H18 N2 O
SMILES:	c1c(ccc3c1c2ccccc2n3)OCCN(C)C
InChi:	InChI=1S/C16H18N2O/c1-18(2)9-10-19-12-7-8-16-14(11-12)13-5-3-4-6-15(13)17-16/h3-8,11,17H,9-10H2,1-2H3
Definition date:	2018-07-12
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	2-[(9H-carbazol-3-yl)oxy]-N,N-dimethylethan-1-amine

9QO

9QO
Name:	5-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine
Formula:	C21 H28 N8 O2
SMILES:	c1(nc(c(c(N)n1)c2cccc(c2)OCCCOc3c(CC)nc(nc3N)N)CC)N
InChi:	InChI=1S/C21H28N8O2/c1-3-14-16(18(22)28-20(24)26-14)12-7-5-8-13(11-12)30-9-6-10-31-17-15(4-2)27-21(25)29-19(17)23/h5,7-8,11H,3-4,6,9-10H2,1-2H3,(H4,22,24,26,28)(H4,23,25,27,29)
Definition date:	2018-06-21
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	5-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine

9QR

9QR
Name:	5-(4-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine
Formula:	C21 H28 N8 O2
SMILES:	n1c(c(c(nc1N)CC)OCCCOc3ccc(c2c(N)nc(nc2CC)N)cc3)N
InChi:	InChI=1S/C21H28N8O2/c1-3-14-16(18(22)28-20(24)26-14)12-6-8-13(9-7-12)30-10-5-11-31-17-15(4-2)27-21(25)29-19(17)23/h6-9H,3-5,10-11H2,1-2H3,(H4,22,24,26,28)(H4,23,25,27,29)
Definition date:	2018-06-21
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	5-(4-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine

9S6

9S6
Name:	3-[(~{E})-5-oxidanyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol
Formula:	C30 H36 N2 O2
SMILES:	CC(C)N1CCN(CC1)c2ccc(cc2)C(c3cccc(O)c3)=C(CCCO)c4ccccc4
InChi:	InChI=1S/C30H36N2O2/c1-23(2)31-17-19-32(20-18-31)27-15-13-25(14-16-27)30(26-10-6-11-28(34)22-26)29(12-7-21-33)24-8-4-3-5-9-24/h3-6,8-11,13-16,22-23,33-34H,7,12,17-21H2,1-2H3/b30-29+
Definition date:	2018-07-05
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	3-[(~{E})-5-oxidanyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol

AEL

AEL
Name:	2-{2-[5-methyl-1-(pyridin-4-yl)-1H-benzimidazol-2-yl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione
Formula:	C27 H20 N4 O2
SMILES:	C2(N(C(=O)c1c3c(ccc1)cccc23)CCc5n(c4ccc(C)cc4n5)c6ccncc6)=O
InChi:	InChI=1S/C27H20N4O2/c1-17-8-9-23-22(16-17)29-24(31(23)19-10-13-28-14-11-19)12-15-30-26(32)20-6-2-4-18-5-3-7-21(25(18)20)27(30)33/h2-11,13-14,16H,12,15H2,1H3
Definition date:	2018-10-31
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	2-{2-[5-methyl-1-(pyridin-4-yl)-1H-benzimidazol-2-yl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione

<813 814 815 816 817 818 819820821 822 823 824 825 826 827 828 >

222624

PDB entries from 2024-07-17

PDB statistics

PDBj update info

Contact PDBj

numon