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PDB Info pages Status search Chemie search: 3013 results BIRD

VZ5

VZ5
Name:	(14beta,17alpha)-2-ethyl-17-hydroxyestra-1(10),2,4-trien-3-yl sulfamate
Formula:	C20 H29 N O4 S
SMILES:	O=S(=O)(Oc1cc4c(cc1CC)C3CCC2(C(CCC2O)C3CC4)C)N
InChi:	InChI=1S/C20H29NO4S/c1-3-12-10-16-13(11-18(12)25-26(21,23)24)4-5-15-14(16)8-9-20(2)17(15)6-7-19(20)22/h10-11,14-15,17,19,22H,3-9H2,1-2H3,(H2,21,23,24)/t14-,15+,17-,19-,20-/m0/s1
Definition date:	2010-09-08
Last modified:	2011-07-01
Identifier:	(14beta,17alpha)-2-ethyl-17-hydroxyestra-1(10),2,4-trien-3-yl sulfamate

D67

D67
Name:	2-(1,1-difluoroethyl)-5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine
Formula:	C15 H12 F5 N5
SMILES:	FC(F)(F)c1ccc(cc1)Nc2cc(nc3nc(nn23)C(F)(F)C)C
InChi:	InChI=1S/C15H12F5N5/c1-8-7-11(22-10-5-3-9(4-6-10)15(18,19)20)25-13(21-8)23-12(24-25)14(2,16)17/h3-7,22H,1-2H3
Definition date:	2011-06-14
Last modified:	2011-07-01
Identifier:	2-(1,1-difluoroethyl)-5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine

RUS

RUS
Name:	1-(5-O-phosphono-beta-D-ribofuranosyl)-2-selanylpyrimidin-4(1H)-one
Formula:	C9 H13 N2 O8 P Se
SMILES:	O=P(O)(O)OCC2OC(N1C(=NC(=O)C=C1)[SeH])C(O)C2O
InChi:	InChI=1S/C9H13N2O8PSe/c12-5-1-2-11(9(21)10-5)8-7(14)6(13)4(19-8)3-18-20(15,16)17/h1-2,4,6-8,13-14H,3H2,(H,10,12,21)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1
Definition date:	2011-06-02
Last modified:	2011-06-24
Identifier:	1-(5-O-phosphono-beta-D-ribofuranosyl)-2-selanylpyrimidin-4(1H)-one

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

WSH

WSH
Name:	BENZYL [(4R)-1-METHYL-6-PHENYL-4H-[1,2,4]TRIAZOLO[4,3-A][1,4]BENZODIAZEPIN-4-YL]CARBAMATE
Formula:	C25 H21 N5 O2
SMILES:	O=C(OCc1ccccc1)NC4N=C(c2ccccc2n3c4nnc3C)c5ccccc5
InChi:	InChI=1S/C25H21N5O2/c1-17-28-29-24-23(27-25(31)32-16-18-10-4-2-5-11-18)26-22(19-12-6-3-7-13-19)20-14-8-9-15-21(20)30(17)24/h2-15,23H,16H2,1H3,(H,27,31)/t23-/m0/s1
Definition date:	2011-03-24
Last modified:	2011-06-10
Identifier:	benzyl [(4R)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate

DEU

DEU
Name:	CO(III)-(DEUTEROPORPHYRIN IX)
Formula:	C30 H28 Co N4 O4
SMILES:	O=C(O)CCC1=C(c4[n+]3C1=Cc8c(c(c7cc2C(=CC6=[n+]2[Co+3]3(n5c(c4)C=C(C5=C6)C)n78)C)C)CCC(=O)O)C
InChi:	InChI=1S/C30H30N4O4.Co/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20
Definition date:	2002-02-26
Last modified:	2011-06-07
Identifier:	[3,3'-(3,7,12,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]cobalt(5+)

FDD

FDD
Name:	FE(III) 2,4-DIMETHYL DEUTEROPORPHYRIN IX
Formula:	C32 H32 Fe N4 O4
SMILES:	O=C(O)CCC5=C(c4cc3C(=C(C2=Cc8c(c(c7cc1C(=C(C6=[n+]1[Fe+3]([n+]23)(n4C5=C6)n78)CCC(=O)O)C)C)C)C)C)C
InChi:	InChI=1S/C32H34N4O4.Fe/c1-15-17(3)25-12-27-19(5)21(7-9-31(37)38)29(35-27)14-30-22(8-10-32(39)40)20(6)28(36-30)13-26-18(4)16(2)24(34-26)11-23(15)33-25
Definition date:	2005-09-26
Last modified:	2011-06-07
Identifier:	[3,3'-(3,7,8,12,13,17-hexamethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]iron(5+)

MNH

MNH
Name:	MANGANESE PROTOPORPHYRIN IX
Formula:	C34 H32 Mn N4 O4
SMILES:	O=C(O)CCC=1c4[n+]3C(C=1C)=Cc8c(c(c7cc2C(=C(C6=[n+]2[Mn+2]3(n5c(c4)C(=C(C5=C6)C)CCC(=O)O)n78)C)/C=C)C)/C=C
InChi:	InChI=1S/C34H34N4O4.Mn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
Definition date:	2005-09-27
Last modified:	2011-06-07
Identifier:	[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]manganese(4+)

MNR

MNR
Name:	PROTOPORPHYRIN IX CONTAINING MN
Formula:	C34 H32 Mn N4 O4
SMILES:	O=C(O)CCC5=C(c4cc3C(/C=C)=C(C2=Cc8c(c(c7cc1C(=C(C6=[n+]1[Mn+3]([n+]23)(n4C5=C6)n78)CCC(=O)O)C)C)/C=C)C)C
InChi:	InChI=1S/C34H34N4O4.Mn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
Definition date:	2006-01-18
Last modified:	2011-06-07
Identifier:	[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]manganese(5+)

P63

P63
Name:	N-(3-(8-CYANO-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZIN-2-YLAMINO)PHENYL)ACETAMIDE
Formula:	C20 H16 N8 O
SMILES:	O=C(Nc1cc(ccc1)Nc3nc2c(C#N)cnn2c(n3)Nc4ccccc4)C
InChi:	InChI=1S/C20H16N8O/c1-13(29)23-16-8-5-9-17(10-16)24-19-26-18-14(11-21)12-22-28(18)20(27-19)25-15-6-3-2-4-7-15/h2-10,12H,1H3,(H,23,29)(H2,24,25,26,27)
Definition date:	2007-05-11
Last modified:	2011-06-04
Identifier:	N-(3-{[8-cyano-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}phenyl)acetamide

PL1

PL1
Name:	COBALT (III)-DEGLYCOPEPLEOMYCIN
Formula:	C48 H68 Co N17 O12 S2
SMILES:	O=C(N)C(N)CNC(c1nc(N)c(c([n+]1[Co]OO)C(=O)NC(C(=O)NC(C)C(O)C(C(=O)NC(C(=O)NCCc2nc(cs2)c4nc(C(=O)NCCCNC(c3ccccc3)C)cs4)C(O)C)C)C(O)c5ncnc5)C)CC(=O)N
InChi:	InChI=1S/C48H67N17O10S2.Co.H2O2/c1-22-35(62-42(65-40(22)51)29(16-33(50)67)57-17-28(49)41(52)70)46(74)64-37(39(69)30-18-53-21-58-30)47(75)59-25(4)38(68)23(2)43(71)63-36(26(5)66)45(73)56-15-12-34-60-32(20-76-34)48-61-31(19-77-48)44(72)55-14-9-13-54-24(3)27-10-7-6-8-11-27
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	For multi-component charged structures, a total zero charge is required!

U2S

U2S
Name:	1-(5-deoxy-5-morpholin-4-yl-alpha-L-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione
Formula:	C13 H19 N3 O6
SMILES:	O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)CN3CCOCC3
InChi:	InChI=1S/C13H19N3O6/c17-9-1-2-16(13(20)14-9)12-11(19)10(18)8(22-12)7-15-3-5-21-6-4-15/h1-2,8,10-12,18-19H,3-7H2,(H,14,17,20)/t8-,10-,11+,12+/m0/s1
Definition date:	2008-06-10
Last modified:	2011-06-04
Identifier:	1-(5-deoxy-5-morpholin-4-yl-alpha-L-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione

SUW

SUW
Name:	ME-A-9-N-(NAPHTHYL-2-CARBONYL)-AMINO-9-DEOXY-NEU5AC
Formula:	C23 H28 N2 O9
SMILES:	O=C(c2cc1ccccc1cc2)NCC(O)C(O)C3OC(OC)(C(=O)O)CC(O)C3NC(=O)C
InChi:	InChI=1S/C23H28N2O9/c1-12(26)25-18-16(27)10-23(33-2,22(31)32)34-20(18)19(29)17(28)11-24-21(30)15-8-7-13-5-3-4-6-14(13)9-15/h3-9,16-20,27-29H,10-11H2,1-2H3,(H,24,30)(H,25,26)(H,31,32)/t16-,17+,18+,19+,20+,23+/m0/s1
Definition date:	2003-02-14
Last modified:	2011-06-04
Identifier:	methyl 5-(acetylamino)-3,5,9-trideoxy-9-[(naphthalen-2-ylcarbonyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid

PM1

PM1
Name:	[2-AMINO-6-(2,6-DIFLUORO-BENZOYL)-IMIDAZO[1,2-A]PYRIDIN-3-YL]-PHENYL-METHANONE
Formula:	C21 H13 F2 N3 O2
SMILES:	Fc1cccc(F)c1C(=O)c2ccc3nc(c(n3c2)C(=O)c4ccccc4)N
InChi:	InChI=1S/C21H13F2N3O2/c22-14-7-4-8-15(23)17(14)19(27)13-9-10-16-25-21(24)18(26(16)11-13)20(28)12-5-2-1-3-6-12/h1-11H,24H2
Definition date:	2003-07-21
Last modified:	2011-06-04
Identifier:	{2-amino-6-[(2,6-difluorophenyl)carbonyl]imidazo[1,2-a]pyridin-3-yl}(phenyl)methanone

S14

S14
Name:	6-(4-{(1S,2S)-2-AMINO-1-[(DIMETHYLAMINO)CARBONYL]-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-3-OXOPROPYL}PHENYL)-1H-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-4-IUM
Formula:	C22 H25 F N6 O2
SMILES:	FC4CCN(C(=O)C(N)C(C(=O)N(C)C)c3ccc(c1ccc2ncnn2c1)cc3)C4
InChi:	InChI=1S/C22H25FN6O2/c1-27(2)21(30)19(20(24)22(31)28-10-9-17(23)12-28)15-5-3-14(4-6-15)16-7-8-18-25-13-26-29(18)11-16/h3-8,11,13,17,19-20H,9-10,12,24H2,1-2H3/t17-,19-,20-/m0/s1
Definition date:	2006-01-26
Last modified:	2011-06-04
Identifier:	(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-(4-[1,2,4]triazolo[1,5-a]pyridin-6-ylphenyl)butanamide

DAJ

DAJ
Name:	DECARBAMOYL-2,7-DIAMINOMITOSENE
Formula:	C13 H16 N3 O2
SMILES:	O=C1c2c(C(=O)C(N)=C1C)c(c3n2CC(C3)[NH3+])C
InChi:	InChI=1S/C13H15N3O2/c1-5-8-3-7(14)4-16(8)11-9(5)13(18)10(15)6(2)12(11)17/h7H,3-4,14-15H2,1-2H3/p+1/t7-/m1/s1
Definition date:	2001-08-01
Last modified:	2011-06-04
Identifier:	(2R)-7-amino-6,9-dimethyl-5,8-dioxo-2,3,5,8-tetrahydro-1H-pyrrolo[1,2-a]indol-2-aminium

S1A

S1A
Name:	SORAPHEN A
Formula:	C29 H44 O8
SMILES:	O=C3OC(c1ccccc1)CCCCC(OC)C(OC)C=CC(C2OC(O)(C(OC)C(O)C2C)C3C)C
InChi:	InChI=1S/C29H44O8/c1-18-16-17-24(34-5)23(33-4)15-11-10-14-22(21-12-8-7-9-13-21)36-28(31)20(3)29(32)27(35-6)25(30)19(2)26(18)37-29/h7-9,12-13,16-20,22-27,30,32H,10-11,14-15H2,1-6H3/b17-16+/t18-,19-,20+,22-,23-,24+,25-,26-,27+,29+/m0/s1
Definition date:	2004-10-06
Last modified:	2011-06-04
Identifier:	(1R,2S,5S,10S,11R,12E,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one (non-preferred name)

UVX

UVX
Name:	[(1R,3R,4R,7S)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-7-hydroxy-5-methylidene-2-oxabicyclo[2.2.1]hept-1-yl]methyl dihydrogen phosphate
Formula:	C12 H15 N2 O8 P
SMILES:	O=P(O)(O)OCC23OC(N1C(=O)NC(=O)C=C1)C(C(=C)C2)C3O
InChi:	InChI=1S/C12H15N2O8P/c1-6-4-12(5-21-23(18,19)20)9(16)8(6)10(22-12)14-3-2-7(15)13-11(14)17/h2-3,8-10,16H,1,4-5H2,(H,13,15,17)(H2,18,19,20)/t8-,9+,10-,12-/m1/s1
Definition date:	2010-10-11
Last modified:	2011-06-04
Identifier:	[(1R,3R,4R,7S)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-7-hydroxy-5-methylidene-2-oxabicyclo[2.2.1]hept-1-yl]methyl dihydrogen phosphate

U3S

U3S
Name:	1-(5-deoxy-5-piperidin-1-yl-alpha-L-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione
Formula:	C14 H21 N3 O5
SMILES:	O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)CN3CCCCC3
InChi:	InChI=1S/C14H21N3O5/c18-10-4-7-17(14(21)15-10)13-12(20)11(19)9(22-13)8-16-5-2-1-3-6-16/h4,7,9,11-13,19-20H,1-3,5-6,8H2,(H,15,18,21)/t9-,11-,12+,13+/m0/s1
Definition date:	2008-06-10
Last modified:	2011-06-04
Identifier:	1-(5-deoxy-5-piperidin-1-yl-alpha-L-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione

EJT

EJT
Name:	1,3-DI(N-PROPYLOXY-A-MANNOPYRANOSYL)-CARBOMYL 5-METHYAZIDO-BENZENE
Formula:	C27 H41 N5 O14
SMILES:	O=C(NCCCOC1OC(CO)C(O)C(O)C1O)c2cc(cc(c2)C/N=[N+]=[N-])C(=O)NCCCOC3OC(C(O)C(O)C3O)CO
InChi:	InChI=1S/C27H41N5O14/c28-32-31-10-13-7-14(24(41)29-3-1-5-43-26-22(39)20(37)18(35)16(11-33)45-26)9-15(8-13)25(42)30-4-2-6-44-27-23(40)21(38)19(36)17(12-34)46-27/h7-9,16-23,26-27,33-40H,1-6,10-12H2,(H,29,41)(H,30,42)/t16-,17-,18-,19-,20+,21+,22+,23+,26+,27+/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	5-(azidomethyl)-N,N'-bis[3-(alpha-D-mannopyranosyloxy)propyl]benzene-1,3-dicarboxamide

X8D

X8D
Name:	5-METHYL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE
Formula:	C11 H9 N3 O
SMILES:	O=C1N2c3c(C(=CC2=NN1)C)cccc3
InChi:	InChI=1S/C11H9N3O/c1-7-6-10-12-13-11(15)14(10)9-5-3-2-4-8(7)9/h2-6H,1H3,(H,13,15)
Definition date:	2010-03-08
Last modified:	2011-06-04
Identifier:	5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one

X8E

X8E
Name:	5-METHYL-8-PYRIDIN-4-YL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE
Formula:	C16 H12 N4 O
SMILES:	O=C1N2c4c(C(=CC2=NN1)C)ccc(c3ccncc3)c4
InChi:	InChI=1S/C16H12N4O/c1-10-8-15-18-19-16(21)20(15)14-9-12(2-3-13(10)14)11-4-6-17-7-5-11/h2-9H,1H3,(H,19,21)
Definition date:	2010-03-09
Last modified:	2011-06-04
Identifier:	5-methyl-8-pyridin-4-yl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one

WAC

WAC
Name:	N-{3-[(12bS)-7-oxo-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-12(2H)-yl]propyl}propane-2-sulfonamide
Formula:	C21 H29 N3 O3 S
SMILES:	CC(C)[S](=O)(=O)NCCCn1c2ccccc2c3C(=O)CN4CCCC[CH]4c13
InChi:	InChI=1S/C21H29N3O3S/c1-15(2)28(26,27)22-11-7-13-24-17-9-4-3-8-16(17)20-19(25)14-23-12-6-5-10-18(23)21(20)24/h3-4,8-9,15,18,22H,5-7,10-14H2,1-2H3/t18-/m0/s1
Definition date:	2004-01-08
Last modified:	2011-06-04
Identifier:	N-[3-[(5S,12bS)-7-oxo-1,2,3,4,6,12b-hexahydroindolo[2,3-a]quinolizin-12-yl]propyl]propane-2-sulfonamide

X8I

X8I
Name:	7-(3-hydroxyphenyl)-5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one
Formula:	C17 H13 N3 O2
SMILES:	O=C1N2c4c(C(=CC2=NN1)C)cc(c3cccc(O)c3)cc4
InChi:	InChI=1S/C17H13N3O2/c1-10-7-16-18-19-17(22)20(16)15-6-5-12(9-14(10)15)11-3-2-4-13(21)8-11/h2-9,21H,1H3,(H,19,22)
Definition date:	2010-03-09
Last modified:	2011-06-04
Identifier:	7-(3-hydroxyphenyl)-5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one

U4S

U4S
Name:	1-(5-deoxy-5-pyrrolidin-1-yl-alpha-L-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione
Formula:	C13 H19 N3 O5
SMILES:	O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)CN3CCCC3
InChi:	InChI=1S/C13H19N3O5/c17-9-3-6-16(13(20)14-9)12-11(19)10(18)8(21-12)7-15-4-1-2-5-15/h3,6,8,10-12,18-19H,1-2,4-5,7H2,(H,14,17,20)/t8-,10-,11+,12+/m0/s1
Definition date:	2008-06-10
Last modified:	2011-06-04
Identifier:	1-(5-deoxy-5-pyrrolidin-1-yl-alpha-L-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione

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