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PDB Info pages Status search Chemie search: 2253 results BIRD

898

898
Name:	(E)-2-(5-CHLOROTHIOPHEN-2-YL)-N-[(3S)-1-{4-[(1S)-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-/m0/s1
Definition date:	2009-11-16
Last modified:	2011-06-04
Identifier:	(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-{4-[(1S)-1-(dimethylamino)ethyl]-2-fluorophenyl}-2-oxopyrrolidin-3-yl]ethenesulfonamide

8PA

8PA
Name:	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-[(1S,2E)-1-hydroxy-3-pyridin-3-ylprop-2-en-1-yl]-4-methyl-1,3-thiazol-3-ium
Formula:	C20 H26 N5 O8 P2 S
SMILES:	O=P(O)(O)OP(=O)(O)OCCc1sc([n+](c1C)Cc2cnc(nc2N)C)C(O)C=Cc3cccnc3
InChi:	InChI=1S/C20H25N5O8P2S/c1-13-18(7-9-32-35(30,31)33-34(27,28)29)36-20(17(26)6-5-15-4-3-8-22-10-15)25(13)12-16-11-23-14(2)24-19(16)21/h3-6,8,10-11,17,26H,7,9,12H2,1-2H3,(H4-,21,23,24,27,28,29,30,31)/p+1/b6-5+/t17-/m0/s1
Definition date:	2008-11-07
Last modified:	2011-06-04
Identifier:	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-[(1S,2E)-1-hydroxy-3-pyridin-3-ylprop-2-en-1-yl]-4-methyl-1,3-thiazol-3-ium

19E

19E
Name:	11-chloro-8-methyl-7H-benzo[e]pyrido[4,3-b]indol-3-ol
Formula:	C16 H11 Cl N2 O
SMILES:	Clc4ncc(c3c4c1c(ccc2cc(O)ccc12)n3)C
InChi:	InChI=1S/C16H11ClN2O/c1-8-7-18-16(17)14-13-11-4-3-10(20)6-9(11)2-5-12(13)19-15(8)14/h2-7,19-20H,1H3
Definition date:	2010-09-21
Last modified:	2011-06-04
Identifier:	11-chloro-8-methyl-7H-benzo[e]pyrido[4,3-b]indol-3-ol

1CE

1CE
Name:	3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
Formula:	C12 H12 N6 O S
SMILES:	O=C1c3c4c(sc3N=CN1Cc2nnnn2)CCCC4
InChi:	InChI=1S/C12H12N6OS/c19-12-10-7-3-1-2-4-8(7)20-11(10)13-6-18(12)5-9-14-16-17-15-9/h6H,1-5H2,(H,14,15,16,17)
Definition date:	2009-02-03
Last modified:	2011-06-04
Identifier:	3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

229

229
Name:	7-({[(1R,2S)-2,3-DIHYDROXY-1-(HYDROXYMETHYL)PROPYL]AMINO}METHYL)-3,5-DIHYDRO-4H-PYRROLO[3,2-D]PYRIMIDIN-4-ONE
Formula:	C11 H16 N4 O4
SMILES:	O=C1c2c(N=CN1)c(cn2)CNC(C(O)CO)CO
InChi:	InChI=1S/C11H16N4O4/c16-3-7(8(18)4-17)12-1-6-2-13-10-9(6)14-5-15-11(10)19/h2,5,7-8,12-13,16-18H,1,3-4H2,(H,14,15,19)/t7-,8-/m1/s1
Definition date:	2007-03-14
Last modified:	2011-06-04
Identifier:	7-({[(1R,2S)-2,3-dihydroxy-1-(hydroxymethyl)propyl]amino}methyl)-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one

23E

23E
Name:	(2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid
Formula:	C38 H38 N4 O5
SMILES:	O=C(O)C=Cc1ccc(cc1)NC(=O)C7(NC(=O)c4ccc3c(c2c5c(NC(=O)Cn2c3c4)cccc5)C6CCCCC6)CCCC7
InChi:	InChI=1S/C38H38N4O5/c43-32-23-42-31-22-26(15-18-29(31)34(25-8-2-1-3-9-25)35(42)28-10-4-5-11-30(28)40-32)36(46)41-38(20-6-7-21-38)37(47)39-27-16-12-24(13-17-27)14-19-33(44)45/h4-5,10-19,22,25H,1-3,6-9,20-21,23H2,(H,39,47)(H,40,43)(H,41,46)(H,44,45)/b19-14+
Definition date:	2011-01-06
Last modified:	2011-06-04
Identifier:	(2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid

935

935
Name:	(E)-1-(6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridin-2-yl)methanimine
Formula:	C21 H25 F3 N4 O
SMILES:	FC(F)(F)c3cc(c1nc(C=[N@H])ccc1)ccc3OCCCN2CCN(CC2)C
InChi:	InChI=1S/C21H25F3N4O/c1-27-9-11-28(12-10-27)8-3-13-29-20-7-6-16(14-18(20)21(22,23)24)19-5-2-4-17(15-25)26-19/h2,4-7,14-15,25H,3,8-13H2,1H3/b25-15+
Definition date:	2010-06-04
Last modified:	2011-06-04
Identifier:	(E)-1-(6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridin-2-yl)methanimine

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

1HP

1HP
Name:	4-(2-amino-1-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenol
Formula:	C13 H12 N4 O
SMILES:	n1cc(cc2c1nc(n2C)N)c3ccc(O)cc3
InChi:	InChI=1S/C13H12N4O/c1-17-11-6-9(7-15-12(11)16-13(17)14)8-2-4-10(18)5-3-8/h2-7,18H,1H3,(H2,14,15,16)
Definition date:	2007-08-15
Last modified:	2011-06-04
Identifier:	4-(2-amino-1-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenol

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

9OH

9OH
Name:	(TRANS-12,13-EPOXY)-9-HYDROXY-10(E)-OCTADECENOIC ACID
Formula:	C18 H32 O4
SMILES:	O=C(O)CCCCCCCC(O)/C=C/C1OC1CCCCC
InChi:	InChI=1S/C18H32O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21)/b14-13+/t15-,16+,17+/m0/s1
Definition date:	2001-05-07
Last modified:	2011-06-04
Identifier:	(9S,10E)-9-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undec-10-enoic acid

A45

A45
Name:	3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-BENZOIC ACID
Formula:	C11 H8 N6 O3
SMILES:	O=C(O)c1cc(ccc1)n2nc3nc(nc(O)c3n2)N
InChi:	InChI=1S/C11H8N6O3/c12-11-13-8-7(9(18)14-11)15-17(16-8)6-3-1-2-5(4-6)10(19)20/h1-4H,(H,19,20)(H3,12,13,14,16,18)
Definition date:	2003-12-19
Last modified:	2011-06-04
Identifier:	3-(5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)benzoic acid

A94

A94
Name:	N-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)METHYL]-3-{[(E)-(2-OXODIHYDROFURAN-3(2H)-YLIDENE)METHYL]AMINO}BENZENESULFONAMIDE
Formula:	C17 H19 N5 O4 S
SMILES:	O=S(=O)(NCc1nc(nc(c1)C)N)c3cc(NC=C2C(=O)OCC2)ccc3
InChi:	InChI=1S/C17H19N5O4S/c1-11-7-14(22-17(18)21-11)10-20-27(24,25)15-4-2-3-13(8-15)19-9-12-5-6-26-16(12)23/h2-4,7-9,19-20H,5-6,10H2,1H3,(H2,18,21,22)/b12-9+
Definition date:	2007-07-05
Last modified:	2011-06-04
Identifier:	N-[(2-amino-6-methylpyrimidin-4-yl)methyl]-3-{[(E)-(2-oxodihydrofuran-3(2H)-ylidene)methyl]amino}benzenesulfonamide

AA5

AA5
Name:	N-[(3-HYDROXY-2-METHYL-5-{[(TRIHYDROXYPHOSPHORANYL)OXY]METHYL}PYRIDIN-4-YL)METHYLENE]METHIONINE
Formula:	C13 H19 N2 O7 P S
SMILES:	O=C(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)CCSC
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/h5-6,11,16H,3-4,7H2,1-2H3,(H,17,18)(H2,19,20,21)/b15-6+/t11-/m0/s1
Definition date:	2005-04-08
Last modified:	2011-06-04
Identifier:	(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-methionine

ABJ

ABJ
Name:	3-[4-AMINO-1-(1-METHYLETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL]PHENOL
Formula:	C14 H15 N5 O
SMILES:	n1c(c2c(nc1)n(nc2c3cccc(O)c3)C(C)C)N
InChi:	InChI=1S/C14H15N5O/c1-8(2)19-14-11(13(15)16-7-17-14)12(18-19)9-4-3-5-10(20)6-9/h3-8,20H,1-2H3,(H2,15,16,17)
Definition date:	2008-09-25
Last modified:	2011-06-04
Identifier:	3-[4-amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]phenol

AEE

AEE
Name:	6-{4-[(4-ETHYLPIPERAZIN-1-YL)METHYL]PHENYL}-N-[(1R)-1-PHENYLETHYL]-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE
Formula:	C27 H32 N6
SMILES:	n2c(NC(c1ccccc1)C)c3cc(nc3nc2)c4ccc(cc4)CN5CCN(CC)CC5
InChi:	InChI=1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/m1/s1
Definition date:	2006-05-25
Last modified:	2011-06-04
Identifier:	6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

AK1

AK1
Name:	1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea
Formula:	C19 H15 F3 N6 O S2
SMILES:	FC(F)(F)c1cc(ccc1)NC(=O)Nc2ncc(s2)CCNc4ncnc3c4scc3
InChi:	InChI=1S/C19H15F3N6OS2/c20-19(21,22)11-2-1-3-12(8-11)27-17(29)28-18-24-9-13(31-18)4-6-23-16-15-14(5-7-30-15)25-10-26-16/h1-3,5,7-10H,4,6H2,(H,23,25,26)(H2,24,27,28,29)
Definition date:	2008-05-05
Last modified:	2011-06-04
Identifier:	1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea

AK2

AK2
Name:	1-(3-chlorophenyl)-3-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}urea
Formula:	C18 H15 Cl N6 O S2
SMILES:	Clc1cccc(c1)NC(=O)Nc2ncc(s2)CCNc4ncnc3c4scc3
InChi:	InChI=1S/C18H15ClN6OS2/c19-11-2-1-3-12(8-11)24-17(26)25-18-21-9-13(28-18)4-6-20-16-15-14(5-7-27-15)22-10-23-16/h1-3,5,7-10H,4,6H2,(H,20,22,23)(H2,21,24,25,26)
Definition date:	2008-05-05
Last modified:	2011-06-04
Identifier:	1-(3-chlorophenyl)-3-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}urea

AK3

AK3
Name:	1-(5-{2-[(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
Formula:	C19 H17 F3 N8 O S
SMILES:	O=C(Nc1ncc(s1)CCNc3ncnc2c3n(nc2)C)Nc4cc(ccc4)C(F)(F)F
InChi:	InChI=1S/C19H17F3N8OS/c1-30-15-14(9-27-30)25-10-26-16(15)23-6-5-13-8-24-18(32-13)29-17(31)28-12-4-2-3-11(7-12)19(20,21)22/h2-4,7-10H,5-6H2,1H3,(H,23,25,26)(H2,24,28,29,31)
Definition date:	2008-05-12
Last modified:	2011-06-04
Identifier:	1-(5-{2-[(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea

TMB

TMB
Name:	N-METHYL-4-[(E)-2-BUTENYL]-4,N-DIMETHYL-THREONINE
Formula:	C11 H21 N O3
SMILES:	O=C(O)C(N(C)C)C(O)C(C/C=C/C)C
InChi:	InChI=1/C11H21NO3/c1-5-6-7-8(2)10(13)9(11(14)15)12(3)4/h5-6,8-10,13H,7H2,1-4H3,(H,14,15)/b6-5+/t8-,9+,10-/m1/s1/f/h14H
Definition date:	1999-07-08
Last modified:	2009-01-07
Identifier:	4-[(2E)-but-2-en-1-yl]-2,4,5-trideoxy-2-(dimethylamino)-L-xylonic acid

STO

STO
Name:	STAUROSPORINE
Formula:	C28 H26 N4 O3
SMILES:	O=C5NCc4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7ccccc67)CC(NC)C8OC)C
InChi:	InChI=1/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1/f/h30H
Definition date:	1999-07-08
Last modified:	2008-10-14
Identifier:	(5S,6R,7R,9R)-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one

NC2

NC2
Name:	NITROCEFIN ACYL-SERINE
Formula:	C24 H23 N5 O11 S2
SMILES:	O=C(O)C(N)COC(=O)C(NC(=O)Cc1sccc1)C2SCC(=C(N2)C(=O)O)C=Cc3ccc([N+]([O-])=O)cc3[N+]([O-])=O
InChi:	InChI=1/C24H23N5O11S2/c25-16(22(31)32)10-40-24(35)20(26-18(30)9-15-2-1-7-41-15)21-27-19(23(33)34)13(11-42-21)4-3-12-5-6-14(28(36)37)8-17(12)29(38)39/h1-8,16,20-21,27H,9-11,25H2,(H,26,30)(H,31,32)(H,33,34)/b4-3+/t16-,20-,21+/m0/s1/f/h26,31,33H
Definition date:	2004-12-16
Last modified:	2008-10-14
Identifier:	(2R)-2-{(1R)-2-[(2S)-2-amino-2-carboxyethoxy]-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

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