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PDB Info pages Status search Chemie search: 2492 results BIRD

UNV

UNV
Name:	6,7-dihydro-5H-cyclopenta[b]pyridine-6,6-diylbis(phosphonic acid)
Formula:	C8 H11 N O6 P2
SMILES:	O=P(O)(O)C2(Cc1cccnc1C2)P(=O)(O)O
InChi:	InChI=1S/C8H11NO6P2/c10-16(11,12)8(17(13,14)15)4-6-2-1-3-9-7(6)5-8/h1-3H,4-5H2,(H2,10,11,12)(H2,13,14,15)
Definition date:	2011-05-20
Last modified:	2011-06-24
Identifier:	6,7-dihydro-5H-cyclopenta[b]pyridine-6,6-diylbis(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

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

5EH

5EH
Name:	(3E)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethylpropan-1-amine
Formula:	C19 H21 N O
SMILES:	O3c1ccccc1/C(c2c(cccc2)C3)=C/CCN(C)C
InChi:	InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+
Definition date:	2011-05-25
Last modified:	2011-06-10
Identifier:	(3E)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethylpropan-1-amine

D7V

D7V
Name:	(3Z)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethylpropan-1-amine
Formula:	C19 H21 N O
SMILES:	O3c1ccccc1/C(c2c(cccc2)C3)=CCCN(C)C
InChi:	InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-
Definition date:	2011-05-25
Last modified:	2011-06-10
Identifier:	(3Z)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethylpropan-1-amine

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+)

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+)

S01

S01
Name:	1-[4-(8-CHLORO-3-METHYL-5,6-DIHYDRO-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDIN-11-YLIDENE)-PIPERIDIN-1-YL]-2-PYRIDIN-4-YL-ETHANONE
Formula:	C27 H26 Cl N3 O
SMILES:	O=C(N4CCC(=C2/c1ccc(Cl)cc1CCc3cc(cnc23)C)CC4)Cc5ccncc5
InChi:	InChI=1S/C27H26ClN3O/c1-18-14-22-3-2-21-16-23(28)4-5-24(21)26(27(22)30-17-18)20-8-12-31(13-9-20)25(32)15-19-6-10-29-11-7-19/h4-7,10-11,14,16-17H,2-3,8-9,12-13,15H2,1H3
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	8-chloro-3-methyl-11-[1-(pyridin-4-ylacetyl)piperidin-4-ylidene]-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine

YM4

YM4
Name:	6-BROMO-7-{4-[(5-METHYLISOXAZOL-3-YL)METHYL]PIPERAZIN-1-YL}-2-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-IMIDAZO[4,5-B]PYRIDINE
Formula:	C26 H31 Br N8 O
SMILES:	Brc4cnc3nc(c2ccc(N1CCN(C)CC1)cc2)nc3c4N6CCN(Cc5noc(c5)C)CC6
InChi:	InChI=1S/C26H31BrN8O/c1-18-15-20(31-36-18)17-33-9-13-35(14-10-33)24-22(27)16-28-26-23(24)29-25(30-26)19-3-5-21(6-4-19)34-11-7-32(2)8-12-34/h3-6,15-16H,7-14,17H2,1-2H3,(H,28,29,30)
Definition date:	2010-02-17
Last modified:	2011-06-04
Identifier:	6-bromo-7-{4-[(5-methylisoxazol-3-yl)methyl]piperazin-1-yl}-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridine

XNC

XNC
Name:	(11S)-11-[4-(benzyloxy)-2-fluorophenyl]-3,3-dimethyl-10-[(6-methylpyridin-2-yl)carbonyl]-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide
Formula:	C34 H32 F N3 O5 S
SMILES:	Fc2cc(OCc1ccccc1)ccc2C5C6=C(Nc3c(O)cccc3N5C(=O)c4nc(ccc4)C)CC(CS6(=O)=O)(C)C
InChi:	InChI=1S/C34H32FN3O5S/c1-21-9-7-12-26(36-21)33(40)38-28-13-8-14-29(39)30(28)37-27-18-34(2,3)20-44(41,42)32(27)31(38)24-16-15-23(17-25(24)35)43-19-22-10-5-4-6-11-22/h4-17,31,37,39H,18-20H2,1-3H3/t31-/m0/s1
Definition date:	2009-03-23
Last modified:	2011-06-04
Identifier:	(11S)-11-[4-(benzyloxy)-2-fluorophenyl]-3,3-dimethyl-10-[(6-methylpyridin-2-yl)carbonyl]-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide

XND

XND
Name:	(11R)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
Formula:	C23 H22 Cl2 N2 O3
SMILES:	Clc1ccc(c(Cl)c1)C3C4=C(Nc2c(cccc2O)N3C(=O)C)CC(CC4=O)(C)C
InChi:	InChI=1S/C23H22Cl2N2O3/c1-12(28)27-17-5-4-6-18(29)21(17)26-16-10-23(2,3)11-19(30)20(16)22(27)14-8-7-13(24)9-15(14)25/h4-9,22,26,29H,10-11H2,1-3H3/t22-/m0/s1
Definition date:	2009-04-21
Last modified:	2011-06-04
Identifier:	(11R)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

XNI

XNI
Name:	(11S)-10-acetyl-11-[4-(benzyloxy)-3-chlorophenyl]-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
Formula:	C30 H29 Cl N2 O3
SMILES:	Clc2c(OCc1ccccc1)ccc(c2)C4C5=C(Nc3ccccc3N4C(=O)C)CC(CC5=O)(C)C
InChi:	InChI=1S/C30H29ClN2O3/c1-19(34)33-25-12-8-7-11-23(25)32-24-16-30(2,3)17-26(35)28(24)29(33)21-13-14-27(22(31)15-21)36-18-20-9-5-4-6-10-20/h4-15,29,32H,16-18H2,1-3H3/t29-/m0/s1
Definition date:	2008-04-13
Last modified:	2011-06-04
Identifier:	(11S)-10-acetyl-11-[4-(benzyloxy)-3-chlorophenyl]-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

HCO

HCO
Name:	2-ACETYL-PROTOPORPHYRIN IX
Formula:	C34 H34 Fe N4 O5
SMILES:	O=C(O)CCC1=C(C2=CC4=C(C(C3=CC5=C(C)C(C=C)C6=Cc8c(c(c7C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)C(O)=C)C)C
InChi:	InChI=1S/C34H34N4O5.Fe/c1-7-21-16(2)26-14-31-34(20(6)39)19(5)27(38-31)12-24-17(3)22(8-10-32(40)41)29(36-24)15-30-23(9-11-33(42)43)18(4)25(37-30)13-28(21)35-26
Definition date:	2003-09-15
Last modified:	2011-06-04
Identifier:	{3,3'-[(7R,12S)-7-ethenyl-12-(1-hydroxyethenyl)-3,8,13,17-tetramethyl-7,12,22,24-tetrahydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(4-)}iron

XNZ

XNZ
Name:	(11R)-10-acetyl-11-[4-(benzyloxy)-2-chlorophenyl]-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
Formula:	C30 H29 Cl N2 O4
SMILES:	Clc2cc(OCc1ccccc1)ccc2C4C5=C(Nc3c(cccc3O)N4C(=O)C)CC(CC5=O)(C)C
InChi:	InChI=1S/C30H29ClN2O4/c1-18(34)33-24-10-7-11-25(35)28(24)32-23-15-30(2,3)16-26(36)27(23)29(33)21-13-12-20(14-22(21)31)37-17-19-8-5-4-6-9-19/h4-14,29,32,35H,15-17H2,1-3H3/t29-/m0/s1
Definition date:	2009-03-23
Last modified:	2011-06-04
Identifier:	(11R)-10-acetyl-11-[4-(benzyloxy)-2-chlorophenyl]-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

S22

S22
Name:	1-(4-(4-(2-(isopropylsulfonyl)phenylamino)-1H-pyrrolo[2,3-b]pyridin-6-ylamino)-3-methoxyphenyl)piperidin-4-ol
Formula:	C28 H33 N5 O4 S
SMILES:	O=S(=O)(c1ccccc1Nc2cc(nc3c2ccn3)Nc4c(OC)cc(cc4)N5CCC(O)CC5)C(C)C
InChi:	InChI=1S/C28H33N5O4S/c1-18(2)38(35,36)26-7-5-4-6-23(26)30-24-17-27(32-28-21(24)10-13-29-28)31-22-9-8-19(16-25(22)37-3)33-14-11-20(34)12-15-33/h4-10,13,16-18,20,34H,11-12,14-15H2,1-3H3,(H3,29,30,31,32)
Definition date:	2009-03-04
Last modified:	2011-06-04
Identifier:	1-(3-methoxy-4-{[4-({2-[(1-methylethyl)sulfonyl]phenyl}amino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}phenyl)piperidin-4-ol

UIN

UIN
Name:	5,6,7,8,9,10-HEXAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOOCTA[B]PYRAN-2-ONE
Formula:	C20 H24 O3
SMILES:	O=C1OC3=C(C(O)=C1C(c2ccccc2)CC)CCCCCC3
InChi:	InChI=1S/C20H24O3/c1-2-15(14-10-6-5-7-11-14)18-19(21)16-12-8-3-4-9-13-17(16)23-20(18)22/h5-7,10-11,15,21H,2-4,8-9,12-13H2,1H3/t15-/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	4-hydroxy-3-[(1S)-1-phenylpropyl]-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]pyran-2-one

S2C

S2C
Name:	S-2-(BORONOETHYL)-L-CYSTEINE
Formula:	C5 H13 B N O5 S
SMILES:	O=C(O)C(N)CSCC[B-](O)(O)O
InChi:	InChI=1S/C5H13BNO5S/c7-4(5(8)9)3-13-2-1-6(10,11)12/h4,10-12H,1-3,7H2,(H,8,9)/q-1/t4-/m0/s1
Definition date:	2000-12-18
Last modified:	2011-06-04
Identifier:	(2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}ethyl)(trihydroxy)borate(1-)

HDB

HDB
Name:	(R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)BENZYL)GUANIDINE
Formula:	C11 H16 B N3 O3
SMILES:	OCC1OB(OC1)c2ccc(cc2)CNC(=[N@H])N
InChi:	InChI=1S/C11H16BN3O3/c13-11(14)15-5-8-1-3-9(4-2-8)12-17-7-10(6-16)18-12/h1-4,10,16H,5-7H2,(H4,13,14,15)/t10-/m1/s1
Definition date:	2005-06-02
Last modified:	2011-06-04
Identifier:	1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]benzyl}guanidine

HDF

HDF
Name:	8-HYDROXY-10-(D-RIBO-2,3,4,5-TETRAHYDROXYPENTYL)-5-DEAZAISOALLOXAZINE
Formula:	C16 H17 N3 O7
SMILES:	O=C1C=3C(=NC(=O)N1)N(c2c(ccc(O)c2)C=3)CC(O)C(O)C(O)CO
InChi:	InChI=1S/C16H17N3O7/c20-6-12(23)13(24)11(22)5-19-10-4-8(21)2-1-7(10)3-9-14(19)17-16(26)18-15(9)25/h1-4,11-13,20-24H,5-6H2,(H,18,25,26)/t11-,12+,13+/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	5-deoxy-5-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-xylitol

HDM

HDM
Name:	DIMETHYL PROPIONATE ESTER HEME
Formula:	C36 H36 Fe N4 O4
SMILES:	O=C(OC)CCc4c(c2C=C8C(=C(C=C)C7=Cc6c(c(c5C=C1C(=C(C=3N1[Fe](n2c4C=3)(n56)N78)CCC(=O)OC)C)C=C)C)C)C
InChi:	InChI=1S/C36H36N4O4.Fe/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27
Definition date:	2002-09-16
Last modified:	2011-06-04
Identifier:	[dimethyl 3,3'-(7,12-diethenyl-3,8,13,17-tetramethyl-22,24-dihydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoatato(4-)]iron

HEC

HEC
Name:	HEME C
Formula:	C34 H34 Fe N4 O4
SMILES:	O=C(O)CCC1=C(C2=CC6=C(C(=C/C)C5=CC4=C(C(C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C
InChi:	InChI=1S/C34H34N4O4.Fe/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:	1999-07-08
Last modified:	2011-06-04
Identifier:	{3,3'-[(7E,12E)-7,12-diethylidene-3,8,13,17-tetramethyl-7,12,22,24-tetrahydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(4-)}iron

X92

X92
Name:	RAMIPRILAT
Formula:	C21 H28 N2 O5
SMILES:	O=C(O)C(NC(C(=O)N1C(C(=O)O)CC2CCCC12)C)CCc3ccccc3
InChi:	InChI=1S/C21H28N2O5/c1-13(22-16(20(25)26)11-10-14-6-3-2-4-7-14)19(24)23-17-9-5-8-15(17)12-18(23)21(27)28/h2-4,6-7,13,15-18,22H,5,8-12H2,1H3,(H,25,26)(H,27,28)/t13-,15-,16+,17-,18-/m0/s1
Definition date:	2010-03-14
Last modified:	2011-06-04
Identifier:	(2S,3aS,6aS)-1-[(2S)-2-{[(1R)-1-carboxy-3-phenylpropyl]amino}propanoyl]octahydrocyclopenta[b]pyrrole-2-carboxylic acid (non-preferred name)

HES

HES
Name:	ZINC SUBSTITUTED HEME C
Formula:	C34 H34 N4 O4 Zn
SMILES:	CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Zn]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C
InChi:	InChI=1S/C34H34N4O4.Zn/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:	2002-07-22
Last modified:	2011-06-04

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