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PDB Info pages Status search Chemie search: 2231 results BIRD

2XD

2XD
Name:	(2E)-1-(2-hydroxyphenyl)-3-(2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)prop-2-en-1-one
Formula:	C15 H15 N3 O2
SMILES:	O=C(c1ccccc1O)C=CN3CCc2cnnc2C3
InChi:	InChI=1S/C15H15N3O2/c19-14-4-2-1-3-12(14)15(20)6-8-18-7-5-11-9-16-17-13(11)10-18/h1-4,6,8-9,19H,5,7,10H2,(H,16,17)/b8-6+
Definition date:	2014-04-03
Last modified:	2014-05-02
Release date:	2014-05-07
Identifier:	(2E)-1-(2-hydroxyphenyl)-3-(2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)prop-2-en-1-one

1X6

1X6
Name:	O-[(2E)-3-AMINOPROP-2-ENOYL]-L-SERINE
Formula:	C6 H10 N2 O4
SMILES:	O=C(OCC(C(=O)O)N)C=CN
InChi:	InChI=1S/C6H10N2O4/c7-2-1-5(9)12-3-4(8)6(10)11/h1-2,4H,3,7-8H2,(H,10,11)/b2-1+/t4-/m0/s1
Definition date:	2011-06-23
Last modified:	2014-04-29
Identifier:	O-[(2E)-3-aminoprop-2-enoyl]-L-serine

2JA

2JA
Name:	[(E)-4-methyl-5-oxidanyl-pent-3-enyl]-phosphonooxy-phosphinic acid
Formula:	C6 H14 O7 P2
SMILES:	CC(CO)=CCC[P](O)(=O)O[P](O)(O)=O
InChi:	InChI=1S/C6H14O7P2/c1-6(5-7)3-2-4-14(8,9)13-15(10,11)12/h3,7H,2,4-5H2,1H3,(H,8,9)(H2,10,11,12)/b6-3+
Definition date:	2013-10-28
Last modified:	2014-04-18
Release date:	2014-04-23
Identifier:	[(E)-4-methyl-5-oxidanyl-pent-3-enyl]-phosphonooxy-phosphinic acid

EE2

EE2
Name:	(2R)-2-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2S)-2-oxidanyl-2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
Formula:	C22 H20 O7
SMILES:	O=C(O)c2c(ccc1OC(COc12)CCC(=O)O)/C=C4c3ccccc3CC4O
InChi:	InChI=1S/C22H20O7/c23-17-10-12-3-1-2-4-15(12)16(17)9-13-5-7-18-21(20(13)22(26)27)28-11-14(29-18)6-8-19(24)25/h1-5,7,9,14,17,23H,6,8,10-11H2,(H,24,25)(H,26,27)/b16-9+/t14-,17+/m1/s1
Definition date:	2013-11-14
Last modified:	2014-04-16
Release date:	2013-11-27
Identifier:	(2R)-2-(2-carboxyethyl)-6-{(E)-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-1-ylidene]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

RVN

RVN
Name:	5-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]-1,3-benzodioxole-4-carboxylic acid
Formula:	C17 H11 N O5
SMILES:	O=C2Nc1ccccc1/C2=Cc3ccc4OCOc4c3C(=O)O
InChi:	InChI=1S/C17H11NO5/c19-16-11(10-3-1-2-4-12(10)18-16)7-9-5-6-13-15(23-8-22-13)14(9)17(20)21/h1-7H,8H2,(H,18,19)(H,20,21)/b11-7+
Definition date:	2013-12-20
Last modified:	2014-04-15
Release date:	2014-01-08
Identifier:	5-[(E)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-1,3-benzodioxole-4-carboxylic acid

4DS

4DS
Name:	4,4'-Diisothiocyano-2,2'-stilbenedisulfonic acid
Formula:	C16 H10 N2 O6 S4
SMILES:	O=S(=O)(O)c1cc(N=C=S)ccc1C=Cc2ccc(N=C=S)cc2S(=O)(=O)O
InChi:	InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)/b2-1+
Definition date:	2014-01-16
Last modified:	2014-04-15
Release date:	2014-03-05
Identifier:	5-isothiocyanato-2-[(E)-2-(4-isothiocyanato-2-sulfo-phenyl)ethenyl]benzenesulfonic acid

NUD

NUD
Name:	4-[(E)-(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide
Formula:	C18 H17 N5 O3 S
SMILES:	O=S(=O)(Nc1ncccc1)c3ccc(/N=N/c2cc(c(O)cc2N)C)cc3
InChi:	InChI=1S/C18H17N5O3S/c1-12-10-16(15(19)11-17(12)24)22-21-13-5-7-14(8-6-13)27(25,26)23-18-4-2-3-9-20-18/h2-11,24H,19H2,1H3,(H,20,23)/b22-21+
Definition date:	2013-12-16
Last modified:	2014-03-28
Release date:	2014-04-02
Identifier:	4-[(E)-(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide

NUE

NUE
Name:	4-[(E)-(2-amino-4-hydroxy-3,5-dimethylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide
Formula:	C19 H19 N5 O3 S
SMILES:	O=S(=O)(Nc1ncccc1)c3ccc(/N=N/c2cc(c(O)c(c2N)C)C)cc3
InChi:	InChI=1S/C19H19N5O3S/c1-12-11-16(18(20)13(2)19(12)25)23-22-14-6-8-15(9-7-14)28(26,27)24-17-5-3-4-10-21-17/h3-11,25H,20H2,1-2H3,(H,21,24)/b23-22+
Definition date:	2013-12-16
Last modified:	2014-03-28
Release date:	2014-04-02
Identifier:	4-[(E)-(2-amino-4-hydroxy-3,5-dimethylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide

631

631
Name:	(1R,2S)-2-{3-[(E)-2-{4-[(dimethylamino)methyl]phenyl}ethenyl]-2H-indazol-6-yl}-5'-methoxyspiro[cyclopropane-1,3'-indol]-2'(1'H)-one
Formula:	C29 H28 N4 O2
SMILES:	O=C2Nc1ccc(OC)cc1C26CC6c4ccc5c(C=Cc3ccc(cc3)CN(C)C)nnc5c4
InChi:	InChI=1S/C29H28N4O2/c1-33(2)17-19-6-4-18(5-7-19)8-12-25-22-11-9-20(14-27(22)32-31-25)24-16-29(24)23-15-21(35-3)10-13-26(23)30-28(29)34/h4-15,24H,16-17H2,1-3H3,(H,30,34)(H,31,32)/b12-8+/t24-,29-/m0/s1
Definition date:	2013-04-03
Last modified:	2014-03-28
Release date:	2014-04-02
Identifier:	(1R,2S)-2-{3-[(E)-2-{4-[(dimethylamino)methyl]phenyl}ethenyl]-2H-indazol-6-yl}-5'-methoxyspiro[cyclopropane-1,3'-indol]-2'(1'H)-one

435

435
Name:	4-[(E)-(4-hydroxy-3,5-dimethylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide
Formula:	C19 H18 N4 O3 S
SMILES:	O=S(=O)(Nc1ncccc1)c3ccc(/N=N/c2cc(c(O)c(c2)C)C)cc3
InChi:	InChI=1S/C19H18N4O3S/c1-13-11-16(12-14(2)19(13)24)22-21-15-6-8-17(9-7-15)27(25,26)23-18-5-3-4-10-20-18/h3-12,24H,1-2H3,(H,20,23)/b22-21+
Definition date:	2014-01-09
Last modified:	2014-03-28
Release date:	2014-04-02
Identifier:	4-[(E)-(4-hydroxy-3,5-dimethylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide

AE6

AE6
Name:	6-{(1E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-en-1-yl}-1,8-naphthyridin-2(1H)-one
Formula:	C23 H19 N3 O3
SMILES:	O=C2C=Cc1cc(cnc1N2)C=CC(=O)N5CC(c4oc3ccccc3c4C)C5
InChi:	InChI=1S/C23H19N3O3/c1-14-18-4-2-3-5-19(18)29-22(14)17-12-26(13-17)21(28)9-6-15-10-16-7-8-20(27)25-23(16)24-11-15/h2-11,17H,12-13H2,1H3,(H,24,25,27)/b9-6+
Definition date:	2013-04-16
Last modified:	2014-03-28
Release date:	2014-04-02
Identifier:	6-{(1E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-en-1-yl}-1,8-naphthyridin-2(1H)-one

YLC

YLC
Name:	5'-O-[({(2R)-2-amino-6-[(2E)-but-2-enoylamino]hexanoyl}oxy)phosphinato]adenosine
Formula:	C20 H30 N7 O9 P
SMILES:	O=C(/C=C/C)NCCCCC(N)C(=O)OP([O-])(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:	InChI=1S/C20H30N7O9P/c1-2-5-13(28)23-7-4-3-6-11(21)20(31)36-37(32,33)34-8-12-15(29)16(30)19(35-12)27-10-26-14-17(22)24-9-25-18(14)27/h2,5,9-12,15-16,19,29-30H,3-4,6-8,21H2,1H3,(H,23,28)(H,32,33)(H2,22,24,25)/p-1/b5-2+/t11-,12-,15-,16-,19-/m1/s1
Definition date:	2013-11-28
Last modified:	2014-03-21
Release date:	2014-03-26
Identifier:	5'-O-[({(2R)-2-amino-6-[(2E)-but-2-enoylamino]hexanoyl}oxy)phosphinato]adenosine

P00

P00
Name:	(2S)-2-azanyl-4-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]oxy-butanoic acid
Formula:	C12 H18 N3 O8 P
SMILES:	Cc1ncc(CO[P](O)(O)=O)c(C=NOCC[CH](N)C(O)=O)c1O
InChi:	InChI=1S/C12H18N3O8P/c1-7-11(16)9(5-15-22-3-2-10(13)12(17)18)8(4-14-7)6-23-24(19,20)21/h4-5,10,16H,2-3,6,13H2,1H3,(H,17,18)(H2,19,20,21)/b15-5+/t10-/m0/s1
Definition date:	2013-03-06
Last modified:	2014-03-21
Release date:	2014-03-26
Identifier:	(2S)-2-azanyl-4-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]oxy-butanoic acid

JYI

JYI
Name:	3-chloro-4-[(E)-2-(5,5-dimethyl-8-phenyl-5,6-dihydronaphthalen-2-yl)ethenyl]benzoic acid
Formula:	C27 H23 Cl O2
SMILES:	O=C(O)c1ccc(c(Cl)c1)C=Cc4ccc2c(C(=CCC2(C)C)c3ccccc3)c4
InChi:	InChI=1S/C27H23ClO2/c1-27(2)15-14-22(19-6-4-3-5-7-19)23-16-18(9-13-24(23)27)8-10-20-11-12-21(26(29)30)17-25(20)28/h3-14,16-17H,15H2,1-2H3,(H,29,30)/b10-8+
Definition date:	2013-04-08
Last modified:	2014-03-14
Release date:	2014-03-19
Identifier:	3-chloro-4-[(E)-2-(5,5-dimethyl-8-phenyl-5,6-dihydronaphthalen-2-yl)ethenyl]benzoic acid

2B1

2B1
Name:	(4-{[(E)-1,3-benzothiazol-2-yldiazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
Formula:	C15 H15 N4 O5 P S
SMILES:	O=P(O)(O)OCc1cnc(c(O)c1C/N=N/c2nc3ccccc3s2)C
InChi:	InChI=1S/C15H15N4O5PS/c1-9-14(20)11(10(6-16-9)8-24-25(21,22)23)7-17-19-15-18-12-4-2-3-5-13(12)26-15/h2-6,20H,7-8H2,1H3,(H2,21,22,23)/b19-17+
Definition date:	2013-09-18
Last modified:	2014-02-28
Release date:	2014-03-05
Identifier:	(4-{[(E)-1,3-benzothiazol-2-yldiazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate

2B6

2B6
Name:	(4-{[(E)-(1,3-benzothiazol-2-ylcarbonyl)diazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
Formula:	C16 H15 N4 O6 P S
SMILES:	O=P(O)(O)OCc1cnc(c(O)c1C/N=N/C(=O)c2nc3ccccc3s2)C
InChi:	InChI=1S/C16H15N4O6PS/c1-9-14(21)11(10(6-17-9)8-26-27(23,24)25)7-18-20-15(22)16-19-12-4-2-3-5-13(12)28-16/h2-6,21H,7-8H2,1H3,(H2,23,24,25)/b20-18+
Definition date:	2013-09-18
Last modified:	2014-02-28
Release date:	2014-03-05
Identifier:	(4-{[(E)-(1,3-benzothiazol-2-ylcarbonyl)diazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate

2B9

2B9
Name:	[(4Z)-5-hydroxy-6-methyl-4-{[(E)-(pyridin-4-ylcarbonyl)diazenyl]methylidene}-1,4-dihydropyridin-3-yl]methyl dihydrogen phosphate
Formula:	C14 H15 N4 O6 P
SMILES:	O=P(OCC=1C(C(O)=C(NC=1)C)=CN=NC(=O)c2ccncc2)(O)O
InChi:	InChI=1S/C14H15N4O6P/c1-9-13(19)12(11(6-16-9)8-24-25(21,22)23)7-17-18-14(20)10-2-4-15-5-3-10/h2-7,16,19H,8H2,1H3,(H2,21,22,23)/b12-7-,18-17+
Definition date:	2013-09-18
Last modified:	2014-02-28
Release date:	2014-03-05
Identifier:	[(4Z)-5-hydroxy-6-methyl-4-{[(E)-(pyridin-4-ylcarbonyl)diazenyl]methylidene}-1,4-dihydropyridin-3-yl]methyl dihydrogen phosphate

M95

M95
Name:	(2E)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-1,4-dihydroquinazolin-2-yl)prop-2-enamide
Formula:	C20 H19 N3 O3
SMILES:	O=C3N=C(C=CC(=O)NC(Cc1ccccc1)CO)Nc2ccccc23
InChi:	InChI=1S/C20H19N3O3/c24-13-15(12-14-6-2-1-3-7-14)21-19(25)11-10-18-22-17-9-5-4-8-16(17)20(26)23-18/h1-11,15,24H,12-13H2,(H,21,25)(H,22,23,26)/b11-10+/t15-/m0/s1
Definition date:	2013-06-17
Last modified:	2014-02-14
Release date:	2014-02-19
Identifier:	(2E)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-1,4-dihydroquinazolin-2-yl)prop-2-enamide

26J

26J
Name:	2-(4-(cyclohexylmethyl)piperazin-1-yl)-8-nitro-6-(trifluoromethyl)-4H-benzo[e][1,3]thiazin-4-one, bound form
Formula:	C20 H25 F3 N4 O2 S
SMILES:	FC(F)(F)c2cc(c1SC(=NC(=O)c1c2)N4CCN(CC3CCCCC3)CC4)NO
InChi:	InChI=1S/C20H25F3N4O2S/c21-20(22,23)14-10-15-17(16(11-14)25-29)30-19(24-18(15)28)27-8-6-26(7-9-27)12-13-4-2-1-3-5-13/h10-11,13,25,29H,1-9,12H2
Definition date:	2013-08-30
Last modified:	2014-02-14
Release date:	2014-02-19
Identifier:	2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-(hydroxyamino)-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one

1QF

1QF
Name:	N-(4-{2-[ethyl(3-{[(E)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide
Formula:	C27 H29 N5 S2
SMILES:	s1cccc1C(=[N@H])Nc2ccc(cc2)CCN(CC)Cc3cc(ccc3)NC(=[N@H])c4sccc4
InChi:	InChI=1S/C27H29N5S2/c1-2-32(19-21-6-3-7-23(18-21)31-27(29)25-9-5-17-34-25)15-14-20-10-12-22(13-11-20)30-26(28)24-8-4-16-33-24/h3-13,16-18H,2,14-15,19H2,1H3,(H2,28,30)(H2,29,31)
Definition date:	2013-04-26
Last modified:	2014-02-07
Release date:	2014-02-12
Identifier:	N-(4-{2-[ethyl(3-{[(E)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide

906

906
Name:	1-(2-aminopyridin-4-yl)-3-[(3S)-5-{4-[(E)-(ethoxyimino)methyl]phenoxy}-3-methylpentyl]imidazolidin-2-one
Formula:	C23 H31 N5 O3
SMILES:	O=C2N(c1ccnc(N)c1)CCN2CCC(CCOc3ccc(C=NOCC)cc3)C
InChi:	InChI=1S/C23H31N5O3/c1-3-31-26-17-19-4-6-21(7-5-19)30-15-10-18(2)9-12-27-13-14-28(23(27)29)20-8-11-25-22(24)16-20/h4-8,11,16-18H,3,9-10,12-15H2,1-2H3,(H2,24,25)/b26-17+/t18-/m0/s1
Definition date:	2013-11-12
Last modified:	2014-02-07
Release date:	2014-02-12
Identifier:	1-(2-aminopyridin-4-yl)-3-[(3S)-5-{4-[(E)-(ethoxyimino)methyl]phenoxy}-3-methylpentyl]imidazolidin-2-one

H44

H44
Name:	N-(4-{2-[(3-{[(E)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide
Formula:	C25 H25 N5 S2
SMILES:	s1cccc1C(=[N@H])Nc2ccc(cc2)CCNCc3cc(ccc3)NC(=[N@H])c4sccc4
InChi:	InChI=1S/C25H25N5S2/c26-24(22-6-2-14-31-22)29-20-10-8-18(9-11-20)12-13-28-17-19-4-1-5-21(16-19)30-25(27)23-7-3-15-32-23/h1-11,14-16,28H,12-13,17H2,(H2,26,29)(H2,27,30)
Definition date:	2013-04-26
Last modified:	2014-02-07
Release date:	2014-02-12
Identifier:	N-(4-{2-[(3-{[(E)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide

2KS

2KS
Name:	1-(cis-1-phenyl-4-{[(2E)-3-phenylprop-2-en-1-yl]oxy}cyclohexyl)methanamine
Formula:	C22 H27 N O
SMILES:	O(C/C=C/c1ccccc1)C3CCC(c2ccccc2)(CC3)CN
InChi:	InChI=1S/C22H27NO/c23-18-22(20-11-5-2-6-12-20)15-13-21(14-16-22)24-17-7-10-19-8-3-1-4-9-19/h1-12,21H,13-18,23H2/b10-7+/t21-,22-
Definition date:	2013-11-20
Last modified:	2014-02-07
Release date:	2014-02-12
Identifier:	1-(cis-1-phenyl-4-{[(2E)-3-phenylprop-2-en-1-yl]oxy}cyclohexyl)methanamine

LSJ

LSJ
Name:	N-{3-[(1Z)-1-(10-methoxydibenzo[b,e]oxepin-11(6H)-ylidene)propyl]phenyl}methanesulfonamide
Formula:	C25 H25 N O4 S
SMILES:	O=S(=O)(Nc1cccc(c1)/C(=C2/c4c(OCc3c2c(OC)ccc3)cccc4)CC)C
InChi:	InChI=1S/C25H25NO4S/c1-4-20(17-9-7-11-19(15-17)26-31(3,27)28)25-21-12-5-6-13-22(21)30-16-18-10-8-14-23(29-2)24(18)25/h5-15,26H,4,16H2,1-3H3/b25-20-
Definition date:	2013-08-14
Last modified:	2014-01-24
Release date:	2014-01-29
Identifier:	N-{3-[(1Z)-1-(10-methoxydibenzo[b,e]oxepin-11(6H)-ylidene)propyl]phenyl}methanesulfonamide

P68

P68
Name:	1-(4-bromophenyl)-3-(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}propan-2-yl)urea
Formula:	C18 H20 Br N3 O2
SMILES:	Brc2ccc(NC(=O)NC(c1cccc(C(=NO)C)c1)(C)C)cc2
InChi:	InChI=1S/C18H20BrN3O2/c1-12(22-24)13-5-4-6-14(11-13)18(2,3)21-17(23)20-16-9-7-15(19)8-10-16/h4-11,24H,1-3H3,(H2,20,21,23)/b22-12+
Definition date:	2013-09-30
Last modified:	2013-12-27
Release date:	2014-01-01
Identifier:	1-(4-bromophenyl)-3-(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}propan-2-yl)urea

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