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PDB Info pages Status search Chemie search: 2231 results BIRD

585

585
Name:	6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
Formula:	C22 H23 F N6 O5
SMILES:	Fc1cnc(nc1Nc2nc3NC(=O)C(Oc3cc2)(C)C)Nc4cc(OC)c(OC)c(OC)c4
InChi:	InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30)
Definition date:	2009-01-09
Last modified:	2011-06-04
Identifier:	6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

3LM

3LM
Name:	(2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-4-(methylsulfanyl)but-2-enoic acid
Formula:	C13 H19 N2 O7 P S
SMILES:	O=P(O)(O)OCc1cnc(c(O)c1CNC(=C/CSC)/C(=O)O)C
InChi:	InChI=1S/C13H19N2O7PS/c1-8-12(16)10(6-15-11(13(17)18)3-4-24-2)9(5-14-8)7-22-23(19,20)21/h3,5,15-16H,4,6-7H2,1-2H3,(H,17,18)(H2,19,20,21)/b11-3+
Definition date:	2010-03-03
Last modified:	2011-06-04
Identifier:	(2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-4-(methylsulfanyl)but-2-enoic acid

3N4

3N4
Name:	naphtho[2,1-b]thiophen-1-ylacetic acid
Formula:	C14 H10 O2 S
SMILES:	O=C(O)Cc1c3c(sc1)ccc2ccccc23
InChi:	InChI=1S/C14H10O2S/c15-13(16)7-10-8-17-12-6-5-9-3-1-2-4-11(9)14(10)12/h1-6,8H,7H2,(H,15,16)
Definition date:	2010-05-25
Last modified:	2011-06-04
Identifier:	naphtho[2,1-b]thiophen-1-ylacetic acid

3TN

3TN
Name:	(2E)-3-[4-HYDROXY-3-(3-METHOXY-5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)PHENYL]ACRYLIC ACID
Formula:	C24 H28 O4
SMILES:	O=C(O)C=Cc3cc(c1c(OC)cc2c(c1)C(CCC2(C)C)(C)C)c(O)cc3
InChi:	InChI=1S/C24H28O4/c1-23(2)10-11-24(3,4)19-14-21(28-5)17(13-18(19)23)16-12-15(6-8-20(16)25)7-9-22(26)27/h6-9,12-14,25H,10-11H2,1-5H3,(H,26,27)/b9-7+
Definition date:	2007-03-27
Last modified:	2011-06-04
Identifier:	(2E)-3-[4-hydroxy-3-(3-methoxy-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]prop-2-enoic acid

7MN

7MN
Name:	(Z)-N-[(1E)-1-carboxy-2-(2,3-dihydro-1H-indol-1-yl)ethylidene]{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methanaminium
Formula:	C19 H23 N3 O7 P
SMILES:	O=P(O)(O)OCC1=CNC(=C(O)C/1=C/[NH+]=C(/C(=O)O)CN3c2ccccc2CC3)C
InChi:	InChI=1S/C19H22N3O7P/c1-12-18(23)15(14(8-20-12)11-29-30(26,27)28)9-21-16(19(24)25)10-22-7-6-13-4-2-3-5-17(13)22/h2-5,8-9,20,23H,6-7,10-11H2,1H3,(H,24,25)(H2,26,27,28)/p+1/b15-9-,21-16+
Definition date:	2011-01-18
Last modified:	2011-06-04
Identifier:	(Z)-N-[(1E)-1-carboxy-2-(2,3-dihydro-1H-indol-1-yl)ethylidene]{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methanaminium

701

701
Name:	(2R)-2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}PROPENE-1-SULFONAMIDE
Formula:	C18 H24 Cl N3 O5 S2
SMILES:	Clc3sc(/C(=C/S(=O)(=O)NC2C(=O)N(C(C(=O)N1CCOCC1)C)CC2)C)cc3
InChi:	InChI=1S/C18H24ClN3O5S2/c1-12(15-3-4-16(19)28-15)11-29(25,26)20-14-5-6-22(18(14)24)13(2)17(23)21-7-9-27-10-8-21/h3-4,11,13-14,20H,5-10H2,1-2H3/b12-11+/t13-,14-/m0/s1
Definition date:	2007-03-27
Last modified:	2011-06-04
Identifier:	(1E)-2-(5-chlorothiophen-2-yl)-N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}prop-1-ene-1-sulfonamide

705

705
Name:	N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-propylaminopurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide
Formula:	C28 H29 F N6 O6
SMILES:	Fc1ccc(cc1)c2cc(c(O)c(O)c2)C(=O)NC/C=C/C5OC(n4cnc3c(ncnc34)NCCC)C(O)C5O
InChi:	InChI=1S/C28H29FN6O6/c1-2-9-30-25-21-26(33-13-32-25)35(14-34-21)28-24(39)23(38)20(41-28)4-3-10-31-27(40)18-11-16(12-19(36)22(18)37)15-5-7-17(29)8-6-15/h3-8,11-14,20,23-24,28,36-39H,2,9-10H2,1H3,(H,31,40)(H,30,32,33)/b4-3+/t20-,23-,24-,28-/m1/s1
Definition date:	2009-06-22
Last modified:	2011-06-04
Identifier:	N-propyl-9-[(5E)-5,6,7-trideoxy-7-{[(4'-fluoro-4,5-dihydroxybiphenyl-3-yl)carbonyl]amino}-beta-D-ribo-hept-5-enofuranosyl]-9H-purin-6-amine

708

708
Name:	3-[(E)-2-(2-chloro-4-{[3-{[(R)-(2,6-dichlorophenyl)(hydroxy)-lambda~4~-sulfanyl]methyl}-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid
Formula:	C29 H26 Cl3 N O5 S
SMILES:	O=C(O)c1cccc(c1)C=Cc4ccc(OCc2c(onc2CS(O)c3c(Cl)cccc3Cl)C(C)C)cc4Cl
InChi:	InChI=1S/C29H26Cl3NO5S/c1-17(2)27-22(26(33-38-27)16-39(36)28-23(30)7-4-8-24(28)31)15-37-21-12-11-19(25(32)14-21)10-9-18-5-3-6-20(13-18)29(34)35/h3-14,17,36,39H,15-16H2,1-2H3,(H,34,35)/b10-9+
Definition date:	2009-03-17
Last modified:	2011-06-04
Identifier:	3-[(E)-2-(2-chloro-4-{[3-{[(R)-(2,6-dichlorophenyl)(hydroxy)-lambda~4~-sulfanyl]methyl}-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid

719

719
Name:	N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-hydroxyethylamino)purin-9-yl]oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide
Formula:	C27 H27 F N6 O7
SMILES:	Fc1ccc(cc1)c2cc(c(O)c(O)c2)C(=O)NC/C=C/C5OC(n4cnc3c(ncnc34)NCCO)C(O)C5O
InChi:	InChI=1S/C27H27FN6O7/c28-16-5-3-14(4-6-16)15-10-17(21(37)18(36)11-15)26(40)30-7-1-2-19-22(38)23(39)27(41-19)34-13-33-20-24(29-8-9-35)31-12-32-25(20)34/h1-6,10-13,19,22-23,27,35-39H,7-9H2,(H,30,40)(H,29,31,32)/b2-1+/t19-,22-,23-,27-/m1/s1
Definition date:	2009-06-22
Last modified:	2011-06-04
Identifier:	N-(2-hydroxyethyl)-9-[(5E)-5,6,7-trideoxy-7-{[(4'-fluoro-4,5-dihydroxybiphenyl-3-yl)carbonyl]amino}-beta-D-ribo-hept-5-enofuranosyl]-9H-purin-6-amine

BZU

BZU
Name:	(4R)-2-(2-ethoxyethyl)-4-(ethylamino)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide
Formula:	C12 H21 N3 O5 S3
SMILES:	O=S(=O)(c1sc2c(c1)C(NCC)CN(CCOCC)S2(=O)=O)N
InChi:	InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-6-20-4-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1
Definition date:	2001-03-28
Last modified:	2011-06-04
Identifier:	(4R)-2-(2-ethoxyethyl)-4-(ethylamino)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide

C53

C53
Name:	2-IMINO-5-(1-PYRIDIN-2-YL-METH-(E)-YLIDENE)-1,3-THIAZOLIDIN-4-ONE
Formula:	C9 H7 N3 O S
SMILES:	O=C1C(/SC(=[N@H])N1)=Cc2ncccc2
InChi:	InChI=1S/C9H7N3OS/c10-9-12-8(13)7(14-9)5-6-3-1-2-4-11-6/h1-5H,(H2,10,12,13)/b7-5+
Definition date:	2007-05-14
Last modified:	2011-06-04
Identifier:	(2Z,5E)-2-imino-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one

C5D

C5D
Name:	(1R,3R)-5-[(2E)-3-{(1S,3R)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclopentyl}prop-2-en-1-ylidene]cyclohexane-1,3-diol
Formula:	C24 H32 F6 O3
SMILES:	FC(F)(F)C(O)(C#CCCC2(C)CCC(/C=C/C=C1CC(O)CC(O)C1)C2(C)C)C(F)(F)F
InChi:	InChI=1S/C24H32F6O3/c1-20(2)17(8-6-7-16-13-18(31)15-19(32)14-16)9-12-21(20,3)10-4-5-11-22(33,23(25,26)27)24(28,29)30/h6-8,17-19,31-33H,4,9-10,12-15H2,1-3H3/b8-6+/t17-,18-,19-,21+/m1/s1
Definition date:	2008-07-14
Last modified:	2011-06-04
Identifier:	(1R,3R)-5-[(2E)-3-{(1S,3R)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclopentyl}prop-2-en-1-ylidene]cyclohexane-1,3-diol

3BA

3BA
Name:	7-amino-2-tert-butyl-4-{[2-(1H-imidazol-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidine-6-carboxamide
Formula:	C17 H22 N8 O
SMILES:	O=C(N)c1cc2c(nc(nc2nc1N)C(C)(C)C)NCCc3ncnc3
InChi:	InChI=1S/C17H22N8O/c1-17(2,3)16-24-14(21-5-4-9-7-20-8-22-9)11-6-10(13(19)26)12(18)23-15(11)25-16/h6-8H,4-5H2,1-3H3,(H2,19,26)(H,20,22)(H3,18,21,23,24,25)
Definition date:	2007-11-20
Last modified:	2011-06-04
Identifier:	7-amino-2-tert-butyl-4-{[2-(1H-imidazol-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidine-6-carboxamide

3FI

3FI
Name:	3-{(E)-[(3-{[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]amino}propoxy)imino]methyl}benzoic acid
Formula:	C16 H18 N4 O5
SMILES:	O=C1NC(=CC(=O)N1)CNCCCON=Cc2cccc(C(=O)O)c2
InChi:	InChI=1S/C16H18N4O5/c21-14-8-13(19-16(24)20-14)10-17-5-2-6-25-18-9-11-3-1-4-12(7-11)15(22)23/h1,3-4,7-9,17H,2,5-6,10H2,(H,22,23)(H2,19,20,21,24)/b18-9+
Definition date:	2008-11-24
Last modified:	2011-06-04
Identifier:	3-{(E)-[(3-{[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]amino}propoxy)imino]methyl}benzoic acid

424

424
Name:	(2S,4R)-1-[1-(4-chlorophenyl)cyclopropyl]carbonyl-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide
Formula:	C25 H25 Cl2 N3 O4 S
SMILES:	O=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C4(c3ccc(Cl)cc3)CC4)C5
InChi:	InChI=1S/C25H25Cl2N3O4S/c26-17-7-5-16(6-8-17)25(11-12-25)23(32)30-14-18(35(33,34)21-4-2-1-3-19(21)27)13-20(30)22(31)29-24(15-28)9-10-24/h1-8,15,18,20,28H,9-14H2,(H,29,31)/b28-15+/t18-,20+/m1/s1
Definition date:	2010-10-15
Last modified:	2011-06-04
Identifier:	(4R)-1-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-4-[(2-chlorophenyl)sulfonyl]-N-{1-[(E)-iminomethyl]cyclopropyl}-L-prolinamide

45P

45P
Name:	3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-N-(3,5-DICHLOROBENZYL)-BENZAMIDE
Formula:	C18 H13 Cl2 N7 O2
SMILES:	Clc1cc(cc(Cl)c1)CNC(=O)c2cc(ccc2)n3nc4nc(nc(O)c4n3)N
InChi:	InChI=1S/C18H13Cl2N7O2/c19-11-4-9(5-12(20)7-11)8-22-16(28)10-2-1-3-13(6-10)27-25-14-15(26-27)23-18(21)24-17(14)29/h1-7H,8H2,(H,22,28)(H3,21,23,24,26,29)
Definition date:	2003-12-22
Last modified:	2011-06-04
Identifier:	3-(5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-(3,5-dichlorobenzyl)benzamide

461

461
Name:	(E)-2-(5-CHLOROTHIOPHEN-2-YL)-N-[(3S)-1-{4-[(1R)-1-(DIMETHYLAMINO)ETHYL]-2-FLUOROPHENYL}-2-OXOPYRROLIDIN-3-YL]ETHENESULFONAMIDE
Formula:	C20 H23 Cl F N3 O3 S2
SMILES:	Clc3sc(/C=C/S(=O)(=O)NC2C(=O)N(c1ccc(cc1F)C(N(C)C)C)CC2)cc3
InChi:	InChI=1S/C20H23ClFN3O3S2/c1-13(24(2)3)14-4-6-18(16(22)12-14)25-10-8-17(20(25)26)23-30(27,28)11-9-15-5-7-19(21)29-15/h4-7,9,11-13,17,23H,8,10H2,1-3H3/b11-9+/t13-,17+/m1/s1
Definition date:	2009-11-16
Last modified:	2011-06-04
Identifier:	(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-{4-[(1R)-1-(dimethylamino)ethyl]-2-fluorophenyl}-2-oxopyrrolidin-3-yl]ethenesulfonamide

470

470
Name:	(3aS,6aR)-5-[(4E)-oct-4-en-4-yl]-N,4-diphenyl-2,3,6,6a-tetrahydropentalen-3a(1H)-amine
Formula:	C28 H35 N
SMILES:	N(c1ccccc1)C23C(=C(/C(=C/CCC)CCC)CC3CCC2)c4ccccc4
InChi:	InChI=1S/C28H35N/c1-3-5-14-22(13-4-2)26-21-24-17-12-20-28(24,29-25-18-10-7-11-19-25)27(26)23-15-8-6-9-16-23/h6-11,14-16,18-19,24,29H,3-5,12-13,17,20-21H2,1-2H3/b22-14+/t24-,28+/m1/s1
Definition date:	2010-11-16
Last modified:	2011-06-04
Identifier:	(3aS,6aR)-5-[(4E)-oct-4-en-4-yl]-N,4-diphenyl-2,3,6,6a-tetrahydropentalen-3a(1H)-amine

4CR

4CR
Name:	(1R)-4-({[ETHYL(METHYL)AMINO]CARBONYL}OXY)-N-METHYL-N-[(1E)-PROP-2-EN-1-YLIDENE]INDAN-1-AMINIUM
Formula:	C17 H23 N2 O2
SMILES:	O=C(Oc1cccc2c1CCC2[N+](=CC=C)C)N(CC)C
InChi:	InChI=1S/C17H23N2O2/c1-5-12-19(4)15-11-10-14-13(15)8-7-9-16(14)21-17(20)18(3)6-2/h5,7-9,12,15H,1,6,10-11H2,2-4H3/q+1/b19-12+/t15-/m1/s1
Definition date:	2005-11-07
Last modified:	2011-06-04
Identifier:	(1R)-4-{[ethyl(methyl)carbamoyl]oxy}-N-methyl-N-[(1E)-prop-2-en-1-ylidene]-2,3-dihydro-1H-inden-1-aminium

985

985
Name:	(2E)-3-{3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl}prop-2-enoic acid
Formula:	C19 H22 N4 O2
SMILES:	O=C(O)C=Cc1cccc(c1)c3nc(N2CCCN(C)CC2)cnc3
InChi:	InChI=1S/C19H22N4O2/c1-22-8-3-9-23(11-10-22)18-14-20-13-17(21-18)16-5-2-4-15(12-16)6-7-19(24)25/h2,4-7,12-14H,3,8-11H2,1H3,(H,24,25)/b7-6+
Definition date:	2008-11-04
Last modified:	2011-06-04
Identifier:	(2E)-3-{3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl}prop-2-enoic acid

9DA

9DA
Name:	9-DEAZAADENINE
Formula:	C6 H6 N4
SMILES:	n1c(c2c(nc1)ccn2)N
InChi:	InChI=1S/C6H6N4/c7-6-5-4(1-2-8-5)9-3-10-6/h1-3,8H,(H2,7,9,10)
Definition date:	2002-02-25
Last modified:	2011-06-04
Identifier:	5H-pyrrolo[3,2-d]pyrimidin-4-amine

9DG

9DG
Name:	9-DEAZAGUANINE
Formula:	C6 H6 N4 O
SMILES:	O=C1c2c(N=C(N1)N)ccn2
InChi:	InChI=1S/C6H6N4O/c7-6-9-3-1-2-8-4(3)5(11)10-6/h1-2,8H,(H3,7,9,10,11)
Definition date:	2000-01-11
Last modified:	2011-06-04
Identifier:	2-amino-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one

9DI

9DI
Name:	9-DEAZAINOSINE
Formula:	C11 H13 N3 O5
SMILES:	O=C1NC=Nc2c1ncc2C3OC(CO)C(O)C3O
InChi:	InChI=1S/C11H13N3O5/c15-2-5-8(16)9(17)10(19-5)4-1-12-7-6(4)13-3-14-11(7)18/h1,3,5,8-10,12,15-17H,2H2,(H,13,14,18)/t5-,8-,9-,10+/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(1S)-1,4-anhydro-1-(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)-D-ribitol

9HX

9HX
Name:	9-DEAZAHYPOXANTHINE
Formula:	C6 H5 N3 O
SMILES:	O=C1c2c(N=CN1)ccn2
InChi:	InChI=1S/C6H5N3O/c10-6-5-4(1-2-7-5)8-3-9-6/h1-3,7H,(H,8,9,10)
Definition date:	2001-03-26
Last modified:	2011-06-04
Identifier:	3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one

EF3

EF3
Name:	(E)-1-(1-methyl-6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}-1H-imidazo[4,5-c]pyridin-4-yl)methanimine
Formula:	C23 H27 F3 N6 O
SMILES:	FC(F)(F)c4cc(c1nc(C=[N@H])c2ncn(c2c1)C)ccc4OCCCN3CCN(CC3)C
InChi:	InChI=1S/C23H27F3N6O/c1-30-7-9-32(10-8-30)6-3-11-33-21-5-4-16(12-17(21)23(24,25)26)18-13-20-22(19(14-27)29-18)28-15-31(20)2/h4-5,12-15,27H,3,6-11H2,1-2H3/b27-14+
Definition date:	2010-05-25
Last modified:	2011-06-04
Identifier:	(E)-1-(1-methyl-6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}-1H-imidazo[4,5-c]pyridin-4-yl)methanimine

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