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PDB Info pages Status search Chemie search: 2013 results BIRD

NUD

NUD
Name:	4-[(E)-(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide
Formula:	C18 H17 N5 O3 S
SMILES:	O=S(=O)(Nc1ncccc1)c3ccc(/N=N/c2cc(c(O)cc2N)C)cc3
InChi:	InChI=1S/C18H17N5O3S/c1-12-10-16(15(19)11-17(12)24)22-21-13-5-7-14(8-6-13)27(25,26)23-18-4-2-3-9-20-18/h2-11,24H,19H2,1H3,(H,20,23)/b22-21+
Definition date:	2013-12-16
Last modified:	2014-03-28
Release date:	2014-04-02
Identifier:	4-[(E)-(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide

NUE

NUE
Name:	4-[(E)-(2-amino-4-hydroxy-3,5-dimethylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide
Formula:	C19 H19 N5 O3 S
SMILES:	O=S(=O)(Nc1ncccc1)c3ccc(/N=N/c2cc(c(O)c(c2N)C)C)cc3
InChi:	InChI=1S/C19H19N5O3S/c1-12-11-16(18(20)13(2)19(12)25)23-22-14-6-8-15(9-7-14)28(26,27)24-17-5-3-4-10-21-17/h3-11,25H,20H2,1-2H3,(H,21,24)/b23-22+
Definition date:	2013-12-16
Last modified:	2014-03-28
Release date:	2014-04-02
Identifier:	4-[(E)-(2-amino-4-hydroxy-3,5-dimethylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide

2QL

2QL
Name:	(11R,12R,13R)-11,12,13,14-tetrahydronaphtho[1,2,3,4-pqr]tetraphene-11,12,13-triol
Formula:	C24 H18 O3
SMILES:	OC6c3c(c2c1ccccc1c5c4c2c(c3)ccc4ccc5)CC(O)C6O
InChi:	InChI=1S/C24H18O3/c25-19-11-17-18(23(26)24(19)27)10-13-9-8-12-4-3-7-15-14-5-1-2-6-16(14)22(17)21(13)20(12)15/h1-10,19,23-27H,11H2/t19-,23-,24-/m1/s1
Definition date:	2014-01-09
Last modified:	2014-03-28
Release date:	2014-04-02
Identifier:	(11R,12R,13R)-11,12,13,14-tetrahydronaphtho[1,2,3,4-pqr]tetraphene-11,12,13-triol

N4A

N4A
Name:	4,4'-[{3-[(naphthalen-2-ylsulfonyl)amino]pyridine-2,6-diyl}bis(oxy)]dibenzenecarboximidamide
Formula:	C29 H24 N6 O4 S
SMILES:	O=S(=O)(c2cc1ccccc1cc2)Nc5ccc(Oc3ccc(C(=[N@H])N)cc3)nc5Oc4ccc(C(=[N@H])N)cc4
InChi:	InChI=1S/C29H24N6O4S/c30-27(31)19-5-10-22(11-6-19)38-26-16-15-25(29(34-26)39-23-12-7-20(8-13-23)28(32)33)35-40(36,37)24-14-9-18-3-1-2-4-21(18)17-24/h1-17,35H,(H3,30,31)(H3,32,33)
Definition date:	2013-09-09
Last modified:	2014-03-14
Release date:	2014-03-19
Identifier:	4,4'-[{3-[(naphthalen-2-ylsulfonyl)amino]pyridine-2,6-diyl}bis(oxy)]dibenzenecarboximidamide

2KN

2KN
Name:	N,N',N''-triethylbenzene-1,3,5-tricarboxamide
Formula:	C15 H21 N3 O3
SMILES:	O=C(NCC)c1cc(cc(C(=O)NCC)c1)C(=O)NCC
InChi:	InChI=1S/C15H21N3O3/c1-4-16-13(19)10-7-11(14(20)17-5-2)9-12(8-10)15(21)18-6-3/h7-9H,4-6H2,1-3H3,(H,16,19)(H,17,20)(H,18,21)
Definition date:	2013-11-20
Last modified:	2014-03-07
Release date:	2014-03-12
Identifier:	N,N',N''-triethylbenzene-1,3,5-tricarboxamide

2VK

2VK
Name:	4-(3-{4-[(S)-cyclopentyl(hydroxy)phenylmethyl]piperidin-1-yl}propoxy)benzonitrile
Formula:	C27 H34 N2 O2
SMILES:	N#Cc4ccc(OCCCN1CCC(CC1)C(O)(c2ccccc2)C3CCCC3)cc4
InChi:	InChI=1S/C27H34N2O2/c28-21-22-11-13-26(14-12-22)31-20-6-17-29-18-15-25(16-19-29)27(30,24-9-4-5-10-24)23-7-2-1-3-8-23/h1-3,7-8,11-14,24-25,30H,4-6,9-10,15-20H2/t27-/m0/s1
Definition date:	2014-02-25
Last modified:	2014-02-28
Release date:	2014-03-05
Identifier:	4-(3-{4-[(S)-cyclopentyl(hydroxy)phenylmethyl]piperidin-1-yl}propoxy)benzonitrile

AZ6

AZ6
Name:	3-[({2-[4-({[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl}sulfonyl)piperazin-1-yl]pyrimidin-5-yl}oxy)methyl]benzonitrile
Formula:	C21 H23 N7 O5 S
SMILES:	O=S(=O)(N3CCN(c2ncc(OCc1cccc(C#N)c1)cn2)CC3)CC4(C(=O)NC(=O)N4)C
InChi:	InChI=1S/C21H23N7O5S/c1-21(18(29)25-20(30)26-21)14-34(31,32)28-7-5-27(6-8-28)19-23-11-17(12-24-19)33-13-16-4-2-3-15(9-16)10-22/h2-4,9,11-12H,5-8,13-14H2,1H3,(H2,25,26,29,30)/t21-/m1/s1
Definition date:	2013-12-20
Last modified:	2014-02-28
Release date:	2014-03-05
Identifier:	3-[({2-[4-({[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl}sulfonyl)piperazin-1-yl]pyrimidin-5-yl}oxy)methyl]benzonitrile

2S6

2S6
Name:	4-(3-{4-[(R)-cyclopentyl(hydroxy)phenylmethyl]piperidin-1-yl}propoxy)benzonitrile
Formula:	C27 H34 N2 O2
SMILES:	N#Cc4ccc(OCCCN1CCC(CC1)C(O)(c2ccccc2)C3CCCC3)cc4
InChi:	InChI=1S/C27H34N2O2/c28-21-22-11-13-26(14-12-22)31-20-6-17-29-18-15-25(16-19-29)27(30,24-9-4-5-10-24)23-7-2-1-3-8-23/h1-3,7-8,11-14,24-25,30H,4-6,9-10,15-20H2/t27-/m1/s1
Definition date:	2014-01-17
Last modified:	2014-02-28
Release date:	2014-03-05
Identifier:	4-(3-{4-[(R)-cyclopentyl(hydroxy)phenylmethyl]piperidin-1-yl}propoxy)benzonitrile

2S7

2S7
Name:	4-(3-{4-[(S)-cyclopentyl(hydroxy)pyridin-2-ylmethyl]piperidin-1-yl}propoxy)benzonitrile
Formula:	C26 H33 N3 O2
SMILES:	N#Cc4ccc(OCCCN1CCC(CC1)C(O)(c2ncccc2)C3CCCC3)cc4
InChi:	InChI=1S/C26H33N3O2/c27-20-21-9-11-24(12-10-21)31-19-5-16-29-17-13-23(14-18-29)26(30,22-6-1-2-7-22)25-8-3-4-15-28-25/h3-4,8-12,15,22-23,30H,1-2,5-7,13-14,16-19H2/t26-/m0/s1
Definition date:	2014-01-16
Last modified:	2014-02-28
Release date:	2014-03-05
Identifier:	4-(3-{4-[(S)-cyclopentyl(hydroxy)pyridin-2-ylmethyl]piperidin-1-yl}propoxy)benzonitrile

2S9

2S9
Name:	4-(3-{4-[(R)-cyclopentyl(3-fluorophenyl)hydroxymethyl]piperidin-1-yl}propoxy)benzonitrile
Formula:	C27 H33 F N2 O2
SMILES:	Fc1cccc(c1)C(O)(C3CCN(CCCOc2ccc(C#N)cc2)CC3)C4CCCC4
InChi:	InChI=1S/C27H33FN2O2/c28-25-8-3-7-24(19-25)27(31,22-5-1-2-6-22)23-13-16-30(17-14-23)15-4-18-32-26-11-9-21(20-29)10-12-26/h3,7-12,19,22-23,31H,1-2,4-6,13-18H2/t27-/m1/s1
Definition date:	2014-01-16
Last modified:	2014-02-28
Release date:	2014-03-05
Identifier:	4-(3-{4-[(R)-cyclopentyl(3-fluorophenyl)hydroxymethyl]piperidin-1-yl}propoxy)benzonitrile

2SE

2SE
Name:	4-(3-{4-[(S)-cyclopentyl(hydroxy)pyridin-2-ylmethyl]piperidin-1-yl}propoxy)benzenesulfonamide
Formula:	C25 H35 N3 O4 S
SMILES:	O=S(=O)(N)c4ccc(OCCCN1CCC(CC1)C(O)(c2ncccc2)C3CCCC3)cc4
InChi:	InChI=1S/C25H35N3O4S/c26-33(30,31)23-11-9-22(10-12-23)32-19-5-16-28-17-13-21(14-18-28)25(29,20-6-1-2-7-20)24-8-3-4-15-27-24/h3-4,8-12,15,20-21,29H,1-2,5-7,13-14,16-19H2,(H2,26,30,31)/t25-/m0/s1
Definition date:	2014-01-16
Last modified:	2014-02-28
Release date:	2014-03-05
Identifier:	4-(3-{4-[(S)-cyclopentyl(hydroxy)pyridin-2-ylmethyl]piperidin-1-yl}propoxy)benzenesulfonamide

2SF

2SF
Name:	4-(3-{4-[(R)-amino(cyclopentyl)phenylmethyl]piperidin-1-yl}propoxy)benzonitrile
Formula:	C27 H35 N3 O
SMILES:	N#Cc4ccc(OCCCN1CCC(CC1)C(c2ccccc2)(N)C3CCCC3)cc4
InChi:	InChI=1S/C27H35N3O/c28-21-22-11-13-26(14-12-22)31-20-6-17-30-18-15-25(16-19-30)27(29,24-9-4-5-10-24)23-7-2-1-3-8-23/h1-3,7-8,11-14,24-25H,4-6,9-10,15-20,29H2/t27-/m1/s1
Definition date:	2014-01-16
Last modified:	2014-02-28
Release date:	2014-03-05
Identifier:	4-(3-{4-[(R)-amino(cyclopentyl)phenylmethyl]piperidin-1-yl}propoxy)benzonitrile

2B1

2B1
Name:	(4-{[(E)-1,3-benzothiazol-2-yldiazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
Formula:	C15 H15 N4 O5 P S
SMILES:	O=P(O)(O)OCc1cnc(c(O)c1C/N=N/c2nc3ccccc3s2)C
InChi:	InChI=1S/C15H15N4O5PS/c1-9-14(20)11(10(6-16-9)8-24-25(21,22)23)7-17-19-15-18-12-4-2-3-5-13(12)26-15/h2-6,20H,7-8H2,1H3,(H2,21,22,23)/b19-17+
Definition date:	2013-09-18
Last modified:	2014-02-28
Release date:	2014-03-05
Identifier:	(4-{[(E)-1,3-benzothiazol-2-yldiazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate

2B6

2B6
Name:	(4-{[(E)-(1,3-benzothiazol-2-ylcarbonyl)diazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
Formula:	C16 H15 N4 O6 P S
SMILES:	O=P(O)(O)OCc1cnc(c(O)c1C/N=N/C(=O)c2nc3ccccc3s2)C
InChi:	InChI=1S/C16H15N4O6PS/c1-9-14(21)11(10(6-17-9)8-26-27(23,24)25)7-18-20-15(22)16-19-12-4-2-3-5-13(12)28-16/h2-6,21H,7-8H2,1H3,(H2,23,24,25)/b20-18+
Definition date:	2013-09-18
Last modified:	2014-02-28
Release date:	2014-03-05
Identifier:	(4-{[(E)-(1,3-benzothiazol-2-ylcarbonyl)diazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate

2B9

2B9
Name:	[(4Z)-5-hydroxy-6-methyl-4-{[(E)-(pyridin-4-ylcarbonyl)diazenyl]methylidene}-1,4-dihydropyridin-3-yl]methyl dihydrogen phosphate
Formula:	C14 H15 N4 O6 P
SMILES:	O=P(OCC=1C(C(O)=C(NC=1)C)=CN=NC(=O)c2ccncc2)(O)O
InChi:	InChI=1S/C14H15N4O6P/c1-9-13(19)12(11(6-16-9)8-24-25(21,22)23)7-17-18-14(20)10-2-4-15-5-3-10/h2-7,16,19H,8H2,1H3,(H2,21,22,23)/b12-7-,18-17+
Definition date:	2013-09-18
Last modified:	2014-02-28
Release date:	2014-03-05
Identifier:	[(4Z)-5-hydroxy-6-methyl-4-{[(E)-(pyridin-4-ylcarbonyl)diazenyl]methylidene}-1,4-dihydropyridin-3-yl]methyl dihydrogen phosphate

F4D

F4D
Name:	4,4'-[(3-{[(4-fluorophenyl)sulfonyl]amino}pyridine-2,6-diyl)bis(oxy)]dibenzenecarboximidamide
Formula:	C25 H21 F N6 O4 S
SMILES:	Fc1ccc(cc1)S(=O)(=O)Nc4ccc(Oc2ccc(C(=[N@H])N)cc2)nc4Oc3ccc(C(=[N@H])N)cc3
InChi:	InChI=1S/C25H21FN6O4S/c26-17-5-11-20(12-6-17)37(33,34)32-21-13-14-22(35-18-7-1-15(2-8-18)23(27)28)31-25(21)36-19-9-3-16(4-10-19)24(29)30/h1-14,32H,(H3,27,28)(H3,29,30)
Definition date:	2013-09-08
Last modified:	2014-02-21
Release date:	2014-02-26
Identifier:	4,4'-[(3-{[(4-fluorophenyl)sulfonyl]amino}pyridine-2,6-diyl)bis(oxy)]dibenzenecarboximidamide

RBN

RBN
Name:	Benzeneruthenium(II) chloride
Formula:	C6 H6 Cl2 Ru
SMILES:	Cl[Ru]65432(Cl)C=1C6=C5C4=C3C=12
InChi:	InChI=1S/C6H6.2ClH.Ru/c1-2-4-6-5-3-1
Definition date:	2013-02-19
Last modified:	2014-02-14
Release date:	2014-02-19
Identifier:	(eta~6~-benzene)(dichloro)ruthenium

1QE

1QE
Name:	N,N'-(ethane-1,2-diyldibenzene-3,1-diyl)dithiophene-2-carboximidamide
Formula:	C24 H22 N4 S2
SMILES:	s1cccc1C(=[N@H])Nc2cccc(c2)CCc3cc(ccc3)NC(=[N@H])c4sccc4
InChi:	InChI=1S/C24H22N4S2/c25-23(21-9-3-13-29-21)27-19-7-1-5-17(15-19)11-12-18-6-2-8-20(16-18)28-24(26)22-10-4-14-30-22/h1-10,13-16H,11-12H2,(H2,25,27)(H2,26,28)
Definition date:	2013-04-26
Last modified:	2014-02-07
Release date:	2014-02-12
Identifier:	N,N'-(ethane-1,2-diyldibenzene-3,1-diyl)dithiophene-2-carboximidamide

H36

H36
Name:	N,N'-[ethane-1,2-diylbis(oxybenzene-3,1-diyl)]dithiophene-2-carboximidamide
Formula:	C24 H22 N4 O2 S2
SMILES:	s1cccc1C(=[N@H])Nc4cccc(OCCOc3cc(NC(=[N@H])c2sccc2)ccc3)c4
InChi:	InChI=1S/C24H22N4O2S2/c25-23(21-9-3-13-31-21)27-17-5-1-7-19(15-17)29-11-12-30-20-8-2-6-18(16-20)28-24(26)22-10-4-14-32-22/h1-10,13-16H,11-12H2,(H2,25,27)(H2,26,28)
Definition date:	2013-04-26
Last modified:	2014-02-07
Release date:	2014-02-12
Identifier:	N,N'-[ethane-1,2-diylbis(oxybenzene-3,1-diyl)]dithiophene-2-carboximidamide

29O

29O
Name:	N,N',N''-benzene-1,3,5-triyltris(2-bromoacetamide)
Formula:	C12 H12 Br3 N3 O3
SMILES:	O=C(Nc1cc(cc(c1)NC(=O)CBr)NC(=O)CBr)CBr
InChi:	InChI=1S/C12H12Br3N3O3/c13-4-10(19)16-7-1-8(17-11(20)5-14)3-9(2-7)18-12(21)6-15/h1-3H,4-6H2,(H,16,19)(H,17,20)(H,18,21)
Definition date:	2013-09-12
Last modified:	2014-01-31
Release date:	2014-02-05
Identifier:	N,N',N''-benzene-1,3,5-triyltris(2-bromoacetamide)

PV2

PV2
Name:	4-(isoindolin-2-ylsulfonyl)benzene-1,3-diol
Formula:	C14 H13 N O4 S
SMILES:	O=S(=O)(c1ccc(O)cc1O)N3Cc2ccccc2C3
InChi:	InChI=1S/C14H13NO4S/c16-12-5-6-14(13(17)7-12)20(18,19)15-8-10-3-1-2-4-11(10)9-15/h1-7,16-17H,8-9H2
Definition date:	2013-09-13
Last modified:	2013-12-27
Release date:	2014-01-01
Identifier:	4-(1,3-dihydro-2H-isoindol-2-ylsulfonyl)benzene-1,3-diol

PV8

PV8
Name:	4-[(5-hydroxy-1,3-dihydro-2H-isoindol-2-yl)sulfonyl]benzene-1,3-diol
Formula:	C14 H13 N O5 S
SMILES:	O=S(=O)(c1ccc(O)cc1O)N3Cc2ccc(O)cc2C3
InChi:	InChI=1S/C14H13NO5S/c16-11-2-1-9-7-15(8-10(9)5-11)21(19,20)14-4-3-12(17)6-13(14)18/h1-6,16-18H,7-8H2
Definition date:	2013-09-13
Last modified:	2013-12-27
Release date:	2014-01-01
Identifier:	4-[(5-hydroxy-1,3-dihydro-2H-isoindol-2-yl)sulfonyl]benzene-1,3-diol

PYJ

PYJ
Name:	PHENYLETHANE
Formula:	C8 H10
SMILES:	c1ccccc1CC
InChi:	InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3
Definition date:	2013-12-19
Last modified:	2013-12-20
Release date:	2013-12-25
Identifier:	ethylbenzene

Y1Z

Y1Z
Name:	2-chloro-N-[5-(3-methyl[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-2-(morpholin-4-yl)phenyl]benzenesulfonamide
Formula:	C26 H23 Cl N6 O3 S
SMILES:	Clc1ccccc1S(=O)(=O)Nc5cc(c4nn2c(nnc2C)c3ccccc34)ccc5N6CCOCC6
InChi:	InChI=1S/C26H23ClN6O3S/c1-17-28-29-26-20-7-3-2-6-19(20)25(30-33(17)26)18-10-11-23(32-12-14-36-15-13-32)22(16-18)31-37(34,35)24-9-5-4-8-21(24)27/h2-11,16,31H,12-15H2,1H3
Definition date:	2013-11-26
Last modified:	2013-12-13
Release date:	2013-12-18
Identifier:	2-chloro-N-[5-(3-methyl[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-2-(morpholin-4-yl)phenyl]benzenesulfonamide

SQ9

SQ9
Name:	3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methylbenzenesulfonamide
Formula:	C19 H24 N6 O3 S
SMILES:	O=S(=O)(N)c4cccc(c3nc2nc(nc(OCC1CCCCC1)c2n3)N)c4C
InChi:	InChI=1S/C19H24N6O3S/c1-11-13(8-5-9-14(11)29(21,26)27)16-22-15-17(23-16)24-19(20)25-18(15)28-10-12-6-3-2-4-7-12/h5,8-9,12H,2-4,6-7,10H2,1H3,(H2,21,26,27)(H3,20,22,23,24,25)
Definition date:	2013-11-20
Last modified:	2013-12-13
Release date:	2013-12-18
Identifier:	3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methylbenzenesulfonamide

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