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KRM

KRM
Name:	4-[5-(4-PHENOXYPHENYL)-1H-PYRAZOL-3-YL]MORPHOLINE
Formula:	C19 H19 N3 O2
SMILES:	n3nc(c2ccc(Oc1ccccc1)cc2)cc3N4CCOCC4
InChi:	InChI=1S/C19H19N3O2/c1-2-4-16(5-3-1)24-17-8-6-15(7-9-17)18-14-19(21-20-18)22-10-12-23-13-11-22/h1-9,14H,10-13H2,(H,20,21)
Definition date:	2010-10-05
Last modified:	2011-06-24
Identifier:	4-[5-(4-phenoxyphenyl)-1H-pyrazol-3-yl]morpholine

5BC

5BC
Name:	(5-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]propoxy}-1H-indol-1-yl)acetic acid
Formula:	C35 H33 N O5
SMILES:	O=C(c2ccc(c1ccccc1)cc2)c5ccc(OCCCOc3cc4c(cc3)n(cc4)CC(=O)O)c(c5)CCC
InChi:	InChI=1S/C35H33NO5/c1-2-7-29-22-30(35(39)27-12-10-26(11-13-27)25-8-4-3-5-9-25)14-17-33(29)41-21-6-20-40-31-15-16-32-28(23-31)18-19-36(32)24-34(37)38/h3-5,8-19,22-23H,2,6-7,20-21,24H2,1H3,(H,37,38)
Definition date:	2010-07-02
Last modified:	2011-06-24
Identifier:	(5-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]propoxy}-1H-indol-1-yl)acetic acid

LLZ

LLZ
Name:	N~6~-[(1S)-3-(6-methoxynaphthalen-2-yl)-1-methyl-3-oxopropyl]-L-lysine
Formula:	C21 H28 N2 O4
SMILES:	O=C(O)C(N)CCCCNC(C)CC(=O)c1ccc2c(c1)ccc(OC)c2
InChi:	InChI=1S/C21H28N2O4/c1-14(23-10-4-3-5-19(22)21(25)26)11-20(24)17-7-6-16-13-18(27-2)9-8-15(16)12-17/h6-9,12-14,19,23H,3-5,10-11,22H2,1-2H3,(H,25,26)/t14-,19-/m0/s1
Definition date:	2010-06-23
Last modified:	2011-06-24
Identifier:	N~6~-[(2S)-4-(6-methoxynaphthalen-2-yl)-4-oxobutan-2-yl]-L-lysine

5EL

5EL
Name:	4-(4-{[(3S)-3-HYDROXY-1-AZABICYCLO[2.2.2]OCT-3-YL]ETHYNYL}PHENOXY)-N-(PYRIDIN-4-YLMETHYL)BENZAMIDE
Formula:	C28 H27 N3 O3
SMILES:	O=C(NCc1ccncc1)c5ccc(Oc4ccc(C#CC3(O)C2CCN(CC2)C3)cc4)cc5
InChi:	InChI=1S/C28H27N3O3/c32-27(30-19-22-10-15-29-16-11-22)23-3-7-26(8-4-23)34-25-5-1-21(2-6-25)9-14-28(33)20-31-17-12-24(28)13-18-31/h1-8,10-11,15-16,24,33H,12-13,17-20H2,(H,30,32)/t28-/m0/s1
Definition date:	2011-05-13
Last modified:	2011-06-24
Identifier:	4-(4-{[(3S)-3-hydroxy-1-azabicyclo[2.2.2]oct-3-yl]ethynyl}phenoxy)-N-(pyridin-4-ylmethyl)benzamide

34F

34F
Name:	(1S)-1-(3,4-DICHLOROPHENYL)-3-[FORMYL(HYDROXY)AMINO]PROPYL}PHOSPHONIC ACID
Formula:	C10 H12 Cl2 N O5 P
SMILES:	ON(CC[CH](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O)C=O
InChi:	InChI=1S/C10H12Cl2NO5P/c11-8-2-1-7(5-9(8)12)10(19(16,17)18)3-4-13(15)6-14/h1-2,5-6,10,15H,3-4H2,(H2,16,17,18)/t10-/m0/s1
Definition date:	2010-12-08
Last modified:	2011-06-24
Identifier:	[(1S)-1-(3,4-dichlorophenyl)-3-(hydroxy-methanoyl-amino)propyl]phosphonic acid

BGR

BGR
Name:	[[(2R,3S,5R)-5-(2-azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]boranuide
Formula:	C10 H16 B N5 O6 P
SMILES:	[BH3-][P](O)(=O)OC[CH]1O[CH](C[CH]1O)n2cnc3C(=O)NC(=Nc23)N
InChi:	InChI=1S/C10H16BN5O6P/c11-23(19,20)21-2-5-4(17)1-6(22-5)16-3-13-7-8(16)14-10(12)15-9(7)18/h3-6,17H,1-2H2,11H3,(H,19,20)(H3,12,14,15,18)/q-1/t4-,5+,6+/m0/s1
Definition date:	2011-04-13
Last modified:	2011-06-24
Identifier:	[[(2R,3S,5R)-5-(2-azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]boranuide

BMQ

BMQ
Name:	1-(5'-PHOSPHO-BETA-D-RIBOFURANOSYL)BARBITURIC ACID
Formula:	C9 H13 N2 O10 P
SMILES:	O=P(O)(O)OCC2OC(N1C(=O)NC(=O)CC1=O)C(O)C2O
InChi:	InChI=1S/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h3,6-8,14-15H,1-2H2,(H,10,12,16)(H2,17,18,19)/t3-,6-,7-,8-/m1/s1
Definition date:	2000-03-02
Last modified:	2011-06-24
Identifier:	6-oxouridine 5'-(dihydrogen phosphate)

TE2

TE2
Name:	3-(4-sulfamoylphenyl)-N-[6-({(6Z)-2-[(2Z)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethyl]-6-[(2E)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethylidene]cyclohex-1-en-1-yl}amino)hexyl]propanamide
Formula:	C47 H61 N5 O3 S
SMILES:	O=S(=O)(N)c1ccc(cc1)CCC(=O)NCCCCCCNC=4/C(=CC=C3N(c2ccccc2C3(C)C)C)CCCC=4CC=C6/N(c5ccccc5C6(C)C)C
InChi:	InChI=1S/C47H61N5O3S/c1-46(2)38-18-9-11-20-40(38)51(5)42(46)29-25-35-16-15-17-36(26-30-43-47(3,4)39-19-10-12-21-41(39)52(43)6)45(35)50-33-14-8-7-13-32-49-44(53)31-24-34-22-27-37(28-23-34)56(48,54)55/h9-12,18-23,25,27-30,50H,7-8,13-17,24,26,31-33H2,1-6H3,(H,49,53)(H2,48,54,55)/b35-25-,42-29+,43-30-
Definition date:	2010-07-05
Last modified:	2011-06-17
Identifier:	3-(4-sulfamoylphenyl)-N-[6-({(6Z)-2-[(2Z)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethyl]-6-[(2E)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethylidene]cyclohex-1-en-1-yl}amino)hexyl]propanamide

JMZ

JMZ
Name:	6-(2-aminopyrimidin-4-yl)-1H-indazol-3-amine
Formula:	C11 H10 N6
SMILES:	n2c(c1ccc(cc1n2)c3nc(ncc3)N)N
InChi:	InChI=1S/C11H10N6/c12-10-7-2-1-6(5-9(7)16-17-10)8-3-4-14-11(13)15-8/h1-5H,(H3,12,16,17)(H2,13,14,15)
Definition date:	2010-07-13
Last modified:	2011-06-17
Identifier:	6-(2-aminopyrimidin-4-yl)-1H-indazol-3-amine

JP2

JP2
Name:	2-amino-4-oxo-1,4-dihydropteridine-7-carboxylic acid
Formula:	C7 H5 N5 O3
SMILES:	O=C(O)c1nc2c(nc1)C(=O)N=C(N)N2
InChi:	InChI=1S/C7H5N5O3/c8-7-11-4-3(5(13)12-7)9-1-2(10-4)6(14)15/h1H,(H,14,15)(H3,8,10,11,12,13)
Definition date:	2010-12-14
Last modified:	2011-06-17
Identifier:	2-amino-4-oxo-1,4-dihydropteridine-7-carboxylic acid

JP3

JP3
Name:	2-amino-N-(furan-2-ylmethyl)-4-oxo-3,4-dihydropteridine-7-carboxamide
Formula:	C12 H10 N6 O3
SMILES:	O=C(NCc1occc1)c2nc3N=C(N)NC(=O)c3nc2
InChi:	InChI=1S/C12H10N6O3/c13-12-17-9-8(11(20)18-12)14-5-7(16-9)10(19)15-4-6-2-1-3-21-6/h1-3,5H,4H2,(H,15,19)(H3,13,16,17,18,20)
Definition date:	2010-12-14
Last modified:	2011-06-17
Identifier:	2-amino-N-(furan-2-ylmethyl)-4-oxo-3,4-dihydropteridine-7-carboxamide

MPW

MPW
Name:	2-[2-(4-methoxypyridin-2-yl)ethyl]-3H-imidazo[4,5-b]pyridine
Formula:	C14 H14 N4 O
SMILES:	n1cccc2nc(nc12)CCc3nccc(OC)c3
InChi:	InChI=1S/C14H14N4O/c1-19-11-6-8-15-10(9-11)4-5-13-17-12-3-2-7-16-14(12)18-13/h2-3,6-9H,4-5H2,1H3,(H,16,17,18)
Definition date:	2010-07-12
Last modified:	2011-06-17
Identifier:	2-[2-(4-methoxypyridin-2-yl)ethyl]-3H-imidazo[4,5-b]pyridine

NPW

NPW
Name:	BETA-6-HYDROXY-1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE
Formula:	C21 H32 N7 O18 P3
SMILES:	NC(=O)C1=CN([CH](O)CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
InChi:	InChI=1S/C21H32N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)10(44-21)5-42-49(39,40)46-48(37,38)41-4-9-13(30)15(32)20(43-9)27-3-8(18(23)33)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-32H,1-2,4-5H2,(H2,23,33)(H,37,38)(H,39,40)(H2,22,24,25)(H2,34,35,36)/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1
Definition date:	2011-05-16
Last modified:	2011-06-17
Identifier:	[[(2R,3S,4R,5R)-5-[(2S)-5-aminocarbonyl-2-oxidanyl-3,4-dihydro-2H-pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate

PQC

PQC
Name:	3-[(8-phenylthieno[2,3-h]quinazolin-2-yl)amino]benzenesulfonamide
Formula:	C22 H16 N4 O2 S2
SMILES:	O=S(=O)(N)c1cccc(c1)Nc2nc4c(cn2)ccc3sc(cc34)c5ccccc5
InChi:	InChI=1S/C22H16N4O2S2/c23-30(27,28)17-8-4-7-16(11-17)25-22-24-13-15-9-10-19-18(21(15)26-22)12-20(29-19)14-5-2-1-3-6-14/h1-13H,(H2,23,27,28)(H,24,25,26)
Definition date:	2011-05-26
Last modified:	2011-06-17
Identifier:	3-[(8-phenylthieno[2,3-h]quinazolin-2-yl)amino]benzenesulfonamide

3HU

3HU
Name:	(S)-1-(2'-AMINO-2'-CARBOXYETHYL)-3-[(2-CARBOXYTHIEN-3-YL)METHYL]THIENO[3,4-D]PYRIMIDIN-2,4-DIONE
Formula:	C15 H13 N3 O6 S2
SMILES:	O=C(O)C(N)CN1C(=O)N(C(=O)c2cscc12)Cc3c(scc3)C(=O)O
InChi:	InChI=1S/C15H13N3O6S2/c16-9(13(20)21)4-17-10-6-25-5-8(10)12(19)18(15(17)24)3-7-1-2-26-11(7)14(22)23/h1-2,5-6,9H,3-4,16H2,(H,20,21)(H,22,23)/t9-/m0/s1
Definition date:	2011-05-20
Last modified:	2011-06-17
Identifier:	3-({1-[(2S)-2-amino-2-carboxyethyl]-2,4-dioxo-1,2-dihydrothieno[3,4-d]pyrimidin-3(4H)-yl}methyl)thiophene-2-carboxylic acid

C1H

C1H
Name:	4-(nitrooxy)butyl 3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]benzoate
Formula:	C13 H15 N5 O9 S3
SMILES:	O=S(=O)(c1nnc(s1)NS(=O)(=O)c2cc(C(=O)OCCCCO[N+]([O-])=O)ccc2)N
InChi:	InChI=1S/C13H15N5O9S3/c14-29(22,23)13-16-15-12(28-13)17-30(24,25)10-5-3-4-9(8-10)11(19)26-6-1-2-7-27-18(20)21/h3-5,8H,1-2,6-7H2,(H,15,17)(H2,14,22,23)
Definition date:	2010-07-05
Last modified:	2011-06-17
Identifier:	4-(nitrooxy)butyl 3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]benzoate

XQ0

XQ0
Name:	3-METHYL-1H-INDAZOL-6-OL
Formula:	C8 H8 N2 O
SMILES:	n2c(c1ccc(O)cc1n2)C
InChi:	InChI=1S/C8H8N2O/c1-5-7-3-2-6(11)4-8(7)10-9-5/h2-4,11H,1H3,(H,9,10)
Definition date:	2011-03-25
Last modified:	2011-06-10
Identifier:	3-methyl-1H-indazol-6-ol

XQG

XQG
Name:	6-METHYLSULFANYL-9H-PURINE
Formula:	C6 H6 N4 S
SMILES:	CSc1ncnc2[nH]cnc12
InChi:	InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)
Definition date:	2011-03-25
Last modified:	2011-06-10
Identifier:	6-methylsulfanyl-9H-purine

XQI

XQI
Name:	METHYL 2-(3,5-DIHYDROXYPHENYL)ETHANOATE
Formula:	C9 H10 O4
SMILES:	O=C(OC)Cc1cc(O)cc(O)c1
InChi:	InChI=1S/C9H10O4/c1-13-9(12)4-6-2-7(10)5-8(11)3-6/h2-3,5,10-11H,4H2,1H3
Definition date:	2011-03-25
Last modified:	2011-06-10
Identifier:	methyl (3,5-dihydroxyphenyl)acetate

XQK

XQK
Name:	METHYL 5-ISOXAZOL-5-YL-3-METHYL-1H-PYRAZOLE-4-CARBOXYLATE
Formula:	C9 H9 N3 O3
SMILES:	O=C(OC)c2c(nnc2c1oncc1)C
InChi:	InChI=1S/C9H9N3O3/c1-5-7(9(13)14-2)8(12-11-5)6-3-4-10-15-6/h3-4H,1-2H3,(H,11,12)
Definition date:	2011-03-25
Last modified:	2011-06-10
Identifier:	methyl 5-isoxazol-5-yl-3-methyl-1H-pyrazole-4-carboxylate

2D3

2D3
Name:	METHYL 3-ISOXAZOL-5-YL-5-METHYL-1H-PYRAZOLE-4-CARBOXYLATE
Formula:	C9 H9 N3 O3
SMILES:	O=C(OC)c2c(nnc2c1oncc1)C
InChi:	InChI=1S/C9H9N3O3/c1-5-7(9(13)14-2)8(12-11-5)6-3-4-10-15-6/h3-4H,1-2H3,(H,11,12)
Definition date:	2011-03-25
Last modified:	2011-06-10
Identifier:	methyl 3-isoxazol-5-yl-5-methyl-1H-pyrazole-4-carboxylate

2D4

2D4
Name:	N-[4-HYDROXY-3-(2-HYDROXYNAPHTHALEN-1-YL)PHENYL]THIOPHENE-2-SULFONAMIDE
Formula:	C20 H15 N O4 S2
SMILES:	O=S(=O)(Nc3cc(c2c1ccccc1ccc2O)c(O)cc3)c4sccc4
InChi:	InChI=1S/C20H15NO4S2/c22-17-10-8-14(21-27(24,25)19-6-3-11-26-19)12-16(17)20-15-5-2-1-4-13(15)7-9-18(20)23/h1-12,21-23H
Definition date:	2011-03-25
Last modified:	2011-06-10
Identifier:	N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]thiophene-2-sulfonamide

2EC

2EC
Name:	9-ETHYL-9H-PURIN-6-YLAMINE
Formula:	C7 H9 N5
SMILES:	n1c(c2ncn(c2nc1)CC)N
InChi:	InChI=1S/C7H9N5/c1-2-12-4-11-5-6(8)9-3-10-7(5)12/h3-4H,2H2,1H3,(H2,8,9,10)
Definition date:	2011-03-25
Last modified:	2011-06-10
Identifier:	9-ethyl-9H-purin-6-amine

TD7

TD7
Name:	(4E)-4-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-2(3H)-ylidene}-4-hydroxybutanoic acid
Formula:	C16 H24 N4 O10 P2 S
SMILES:	O=P(O)(O)OP(=O)(O)OCCC=1SC(=C(O)CCC(=O)O)N(C=1C)Cc2cnc(nc2N)C
InChi:	InChI=1S/C16H24N4O10P2S/c1-9-13(5-6-29-32(27,28)30-31(24,25)26)33-16(12(21)3-4-14(22)23)20(9)8-11-7-18-10(2)19-15(11)17/h7,21H,3-6,8H2,1-2H3,(H,22,23)(H,27,28)(H2,17,18,19)(H2,24,25,26)/b16-12+
Definition date:	2010-10-05
Last modified:	2011-06-10
Identifier:	(4E)-4-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-2(3H)-ylidene}-4-hydroxybutanoic acid

2FY

2FY
Name:	1-(2,4-DIHYDROXY-PHENYL)-PROPAN-1-ONE
Formula:	C9 H10 O3
SMILES:	O=C(c1ccc(O)cc1O)CC
InChi:	InChI=1S/C9H10O3/c1-2-8(11)7-4-3-6(10)5-9(7)12/h3-5,10,12H,2H2,1H3
Definition date:	2011-03-30
Last modified:	2011-06-10
Identifier:	1-(2,4-dihydroxyphenyl)propan-1-one

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