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PDB Info pages Status search Chemie search: 2519 results BIRD

K20

K20
Name:	(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{(1,3-benzodioxol-5-ylsulfonyl)[(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate
Formula:	C29 H38 N2 O9 S
SMILES:	O=S(=O)(c2cc1OCOc1cc2)N(CC(C)CC)CC(O)C(NC(=O)OC3COC4OCCC34)Cc5ccccc5
InChi:	InChI=1S/C29H38N2O9S/c1-3-19(2)15-31(41(34,35)21-9-10-25-26(14-21)39-18-38-25)16-24(32)23(13-20-7-5-4-6-8-20)30-29(33)40-27-17-37-28-22(27)11-12-36-28/h4-10,14,19,22-24,27-28,32H,3,11-13,15-18H2,1-2H3,(H,30,33)/t19-,22-,23-,24+,27-,28+/m0/s1
Definition date:	2010-08-04
Last modified:	2011-08-05
Identifier:	(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{(1,3-benzodioxol-5-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate

K2A

K2A
Name:	(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-({[4-(hydroxymethyl)phenyl]sulfonyl}[(2S)-2-methylbutyl]amino)propyl]carbamate
Formula:	C29 H40 N2 O8 S
SMILES:	O=S(=O)(c1ccc(cc1)CO)N(CC(C)CC)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4ccccc4
InChi:	InChI=1S/C29H40N2O8S/c1-3-20(2)16-31(40(35,36)23-11-9-22(18-32)10-12-23)17-26(33)25(15-21-7-5-4-6-8-21)30-29(34)39-27-19-38-28-24(27)13-14-37-28/h4-12,20,24-28,32-33H,3,13-19H2,1-2H3,(H,30,34)/t20-,24-,25-,26+,27-,28+/m0/s1
Definition date:	2010-08-04
Last modified:	2011-08-05
Identifier:	(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-({[4-(hydroxymethyl)phenyl]sulfonyl}[(2S)-2-methylbutyl]amino)-1-phenylbutan-2-yl]carbamate

K2D

K2D
Name:	(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-3-{(2-ethylbutyl)[(4-methoxyphenyl)sulfonyl]amino}-2-hydroxypropyl]carbamate
Formula:	C30 H42 N2 O8 S
SMILES:	O=S(=O)(c1ccc(OC)cc1)N(CC(CC)CC)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4ccccc4
InChi:	InChI=1S/C30H42N2O8S/c1-4-21(5-2)18-32(41(35,36)24-13-11-23(37-3)12-14-24)19-27(33)26(17-22-9-7-6-8-10-22)31-30(34)40-28-20-39-29-25(28)15-16-38-29/h6-14,21,25-29,33H,4-5,15-20H2,1-3H3,(H,31,34)/t25-,26-,27+,28-,29+/m0/s1
Definition date:	2010-08-04
Last modified:	2011-08-05
Identifier:	(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{(2-ethylbutyl)[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate

K2E

K2E
Name:	(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-ethylbutyl)amino]-1-benzyl-2-hydroxypropyl}carbamate
Formula:	C30 H40 N2 O9 S
SMILES:	O=S(=O)(c2cc1OCOc1cc2)N(CC(CC)CC)CC(O)C(NC(=O)OC3COC4OCCC34)Cc5ccccc5
InChi:	InChI=1S/C30H40N2O9S/c1-3-20(4-2)16-32(42(35,36)22-10-11-26-27(15-22)40-19-39-26)17-25(33)24(14-21-8-6-5-7-9-21)31-30(34)41-28-18-38-29-23(28)12-13-37-29/h5-11,15,20,23-25,28-29,33H,3-4,12-14,16-19H2,1-2H3,(H,31,34)/t23-,24-,25+,28-,29+/m0/s1
Definition date:	2010-08-04
Last modified:	2011-08-05
Identifier:	(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[(1,3-benzodioxol-5-ylsulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate

F53

F53
Name:	(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-1-benzyl-3-[(2-ethylbutyl){[4-(hydroxymethyl)phenyl]sulfonyl}amino]-2-hydroxypropyl}carbamate
Formula:	C30 H42 N2 O8 S
SMILES:	O=S(=O)(c1ccc(cc1)CO)N(CC(CC)CC)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4ccccc4
InChi:	InChI=1S/C30H42N2O8S/c1-3-21(4-2)17-32(41(36,37)24-12-10-23(19-33)11-13-24)18-27(34)26(16-22-8-6-5-7-9-22)31-30(35)40-28-20-39-29-25(28)14-15-38-29/h5-13,21,25-29,33-34H,3-4,14-20H2,1-2H3,(H,31,35)/t25-,26-,27+,28-,29+/m0/s1
Definition date:	2010-08-04
Last modified:	2011-08-05
Identifier:	(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[(2-ethylbutyl){[4-(hydroxymethyl)phenyl]sulfonyl}amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate

3OJ

3OJ
Name:	4-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-dicarbonitrile
Formula:	C15 H9 B N2 O3
SMILES:	N#Cc3cc(Oc2cc1c(B(O)OC1)cc2)ccc3C#N
InChi:	InChI=1S/C15H9BN2O3/c17-7-10-1-2-13(5-11(10)8-18)21-14-3-4-15-12(6-14)9-20-16(15)19/h1-6,19H,9H2
Definition date:	2010-07-21
Last modified:	2011-08-05
Identifier:	4-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-dicarbonitrile

A60

A60
Name:	(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-1-benzyl-2-hydroxypropyl]carbamate
Formula:	C29 H41 N3 O7 S
SMILES:	O=S(=O)(c1ccc(N)cc1)N(CC(CC)CC)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4ccccc4
InChi:	InChI=1S/C29H41N3O7S/c1-3-20(4-2)17-32(40(35,36)23-12-10-22(30)11-13-23)18-26(33)25(16-21-8-6-5-7-9-21)31-29(34)39-27-19-38-28-24(27)14-15-37-28/h5-13,20,24-28,33H,3-4,14-19,30H2,1-2H3,(H,31,34)/t24-,25-,26+,27-,28+/m0/s1
Definition date:	2010-08-04
Last modified:	2011-08-05
Identifier:	(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate

A61

A61
Name:	(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3-[(1,3-benzothiazol-6-ylsulfonyl)(2-ethylbutyl)amino]-1-benzyl-2-hydroxypropyl}carbamate
Formula:	C30 H39 N3 O7 S2
SMILES:	O=C(OC1C2CCOC2OC1)NC(Cc3ccccc3)C(O)CN(CC(CC)CC)S(=O)(=O)c4ccc5ncsc5c4
InChi:	InChI=1S/C30H39N3O7S2/c1-3-20(4-2)16-33(42(36,37)22-10-11-24-28(15-22)41-19-31-24)17-26(34)25(14-21-8-6-5-7-9-21)32-30(35)40-27-18-39-29-23(27)12-13-38-29/h5-11,15,19-20,23,25-27,29,34H,3-4,12-14,16-18H2,1-2H3,(H,32,35)/t23-,25-,26+,27-,29+/m0/s1
Definition date:	2010-08-04
Last modified:	2011-08-05
Identifier:	(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate

ZG1

ZG1
Name:	1-ethyl-5-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazol-5-yl]-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-b]pyridin-4-amine
Formula:	C21 H27 N7 O3
SMILES:	O=C(N1CCCC1)Cc2nc(on2)c4c(NC3CCOCC3)c5cnn(c5nc4)CC
InChi:	InChI=1S/C21H27N7O3/c1-2-28-20-15(13-23-28)19(24-14-5-9-30-10-6-14)16(12-22-20)21-25-17(26-31-21)11-18(29)27-7-3-4-8-27/h12-14H,2-11H2,1H3,(H,22,24)
Definition date:	2010-07-29
Last modified:	2011-07-29
Identifier:	2-{5-[1-ethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl}-1-(pyrrolidin-1-yl)ethanone

ZG2

ZG2
Name:	5-[5-benzyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-oxazol-2-yl]-1-ethyl-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-b]pyridin-4-amine
Formula:	C29 H34 N6 O3
SMILES:	O=C(N1CCCC1)Cc2nc(oc2Cc3ccccc3)c4c(c5c(nc4)n(nc5)CC)NC6CCOCC6
InChi:	InChI=1S/C29H34N6O3/c1-2-35-28-22(19-31-35)27(32-21-10-14-37-15-11-21)23(18-30-28)29-33-24(17-26(36)34-12-6-7-13-34)25(38-29)16-20-8-4-3-5-9-20/h3-5,8-9,18-19,21H,2,6-7,10-17H2,1H3,(H,30,32)
Definition date:	2010-07-29
Last modified:	2011-07-29
Identifier:	2-{5-benzyl-2-[1-ethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazol-4-yl}-1-(pyrrolidin-1-yl)ethanone

FB5

FB5
Name:	2-(difluoromethyl)-6-(dihydroxyboranyl)-L-norleucine
Formula:	C7 H14 B F2 N O4
SMILES:	FC(F)C(N)(C(=O)O)CCCCB(O)O
InChi:	InChI=1S/C7H14BF2NO4/c9-5(10)7(11,6(12)13)3-1-2-4-8(14)15/h5,14-15H,1-4,11H2,(H,12,13)/t7-/m1/s1
Definition date:	2011-06-27
Last modified:	2011-07-15
Identifier:	2-(difluoromethyl)-6-(dihydroxyboranyl)-L-norleucine

FB6

FB6
Name:	6-(dihydroxyboranyl)-2-methyl-L-norleucine
Formula:	C7 H16 B N O4
SMILES:	O=C(O)C(N)(CCCCB(O)O)C
InChi:	InChI=1S/C7H16BNO4/c1-7(9,6(10)11)4-2-3-5-8(12)13/h12-13H,2-5,9H2,1H3,(H,10,11)/t7-/m0/s1
Definition date:	2011-06-27
Last modified:	2011-07-15
Identifier:	6-(dihydroxyboranyl)-2-methyl-L-norleucine

4U7

4U7
Name:	[(5S)-5-amino-5-carboxy-6,6-difluorohexyl](trihydroxy)borate(1-)
Formula:	C7 H15 B F2 N O5
SMILES:	FC(F)C(N)(C(=O)O)CCCC[B-](O)(O)O
InChi:	InChI=1S/C7H15BF2NO5/c9-5(10)7(11,6(12)13)3-1-2-4-8(14,15)16/h5,14-16H,1-4,11H2,(H,12,13)/q-1/t7-/m1/s1
Definition date:	2011-06-28
Last modified:	2011-07-15
Identifier:	[(5S)-5-amino-5-carboxy-6,6-difluorohexyl](trihydroxy)borate(1-)

5AB

5AB
Name:	[(5S)-5-amino-5-carboxyhexyl](trihydroxy)borate
Formula:	C7 H17 B N O5
SMILES:	O=C(O)C(N)(CCCC[B-](O)(O)O)C
InChi:	InChI=1S/C7H17BNO5/c1-7(9,6(10)11)4-2-3-5-8(12,13)14/h12-14H,2-5,9H2,1H3,(H,10,11)/q-1/t7-/m0/s1
Definition date:	2011-06-28
Last modified:	2011-07-15
Identifier:	[(5S)-5-amino-5-carboxyhexyl](trihydroxy)borate(1-)

3QT

3QT
Name:	6-{[6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]methyl}quinoline
Formula:	C20 H16 N6
SMILES:	n1cc(n2nc(ccc12)c3cn(nc3)C)Cc5cc4cccnc4cc5
InChi:	InChI=1S/C20H16N6/c1-25-13-16(11-23-25)19-6-7-20-22-12-17(26(20)24-19)10-14-4-5-18-15(9-14)3-2-8-21-18/h2-9,11-13H,10H2,1H3
Definition date:	2011-02-24
Last modified:	2011-07-01
Identifier:	6-{[6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]methyl}quinoline

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

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

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

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+)

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+)

IZZ

IZZ
Name:	(2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol
Formula:	C17 H21 N5 O
SMILES:	n1cc(n2nc(ccc12)NC(C(C)C)CO)c3cccc(N)c3
InChi:	InChI=1S/C17H21N5O/c1-11(2)14(10-23)20-16-6-7-17-19-9-15(22(17)21-16)12-4-3-5-13(18)8-12/h3-9,11,14,23H,10,18H2,1-2H3,(H,20,21)/t14-/m1/s1
Definition date:	2008-11-04
Last modified:	2011-06-04
Identifier:	(2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol

AK6

AK6
Name:	4-methoxy-N-phenyl-3-({3-[(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)sulfanyl]propanoyl}amino)benzamide
Formula:	C25 H24 N4 O3 S
SMILES:	O=C(Nc1ccccc1)c2cc(c(OC)cc2)NC(=O)CCSCc3cc4c(nc3)ncc4
InChi:	InChI=1S/C25H24N4O3S/c1-32-22-8-7-19(25(31)28-20-5-3-2-4-6-20)14-21(22)29-23(30)10-12-33-16-17-13-18-9-11-26-24(18)27-15-17/h2-9,11,13-15H,10,12,16H2,1H3,(H,26,27)(H,28,31)(H,29,30)
Definition date:	2008-06-24
Last modified:	2011-06-04
Identifier:	4-methoxy-N-phenyl-3-({3-[(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)sulfanyl]propanoyl}amino)benzamide

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