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PDB Info pages Status search Chemie search: 2015 results BIRD

QN2

QN2
Name:	N,N'-(3S,4S)-pyrrolidine-3,4-diylbis[N-(4-iodobenzyl)benzenesulfonamide]
Formula:	C30 H29 I2 N3 O4 S2
SMILES:	O=S(=O)(N(C3C(N(Cc1ccc(I)cc1)S(=O)(=O)c2ccccc2)CNC3)Cc4ccc(I)cc4)c5ccccc5
InChi:	InChI=1S/C30H29I2N3O4S2/c31-25-15-11-23(12-16-25)21-34(40(36,37)27-7-3-1-4-8-27)29-19-33-20-30(29)35(22-24-13-17-26(32)18-14-24)41(38,39)28-9-5-2-6-10-28/h1-18,29-30,33H,19-22H2/t29-,30-/m0/s1
Definition date:	2007-08-03
Last modified:	2011-06-04
Identifier:	N,N'-(3S,4S)-pyrrolidine-3,4-diylbis[N-(4-iodobenzyl)benzenesulfonamide]

QN3

QN3
Name:	N,N'-(3S,4S)-pyrrolidine-3,4-diylbis(N-benzyl-2-chlorobenzenesulfonamide)
Formula:	C30 H29 Cl2 N3 O4 S2
SMILES:	O=S(=O)(N(C3C(N(Cc1ccccc1)S(=O)(=O)c2ccccc2Cl)CNC3)Cc4ccccc4)c5ccccc5Cl
InChi:	InChI=1S/C30H29Cl2N3O4S2/c31-25-15-7-9-17-29(25)40(36,37)34(21-23-11-3-1-4-12-23)27-19-33-20-28(27)35(22-24-13-5-2-6-14-24)41(38,39)30-18-10-8-16-26(30)32/h1-18,27-28,33H,19-22H2/t27-,28-/m0/s1
Definition date:	2007-08-03
Last modified:	2011-06-04
Identifier:	N,N'-(3S,4S)-pyrrolidine-3,4-diylbis(N-benzyl-2-chlorobenzenesulfonamide)

KYS

KYS
Name:	N-(4-{[(2-AMINOETHYL)AMINO]SULFONYL}PHENYL)-5-[(3AS,4S,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANAMIDE-(1,2,3,4,5,6-ETA)-BENZENE-CHLORO-RUTHENIUM(III)
Formula:	C24 H31 Cl N5 O4 Ru S2
SMILES:	Cl[Ru]1\|2\|3\|4\|5\|6(NCCN1[S](=O)(=O)c7ccc(NC(=O)CCCC[CH]8SC[CH]9NC(=O)N[CH]89)cc7)\|C%10=C\|2C\|3=C\|4C\|5=C\|6%10
InChi:	InChI=1S/C18H25N5O4S2.C6H6.ClH.Ru/c19-9-10-20-29(26,27)13-7-5-12(6-8-13)21-16(24)4-2-1-3-15-17-14(11-28-15)22-18(25)23-17
Definition date:	2007-07-09
Last modified:	2011-06-04

KYT

KYT
Name:	(3AS,4S,6AR)-4-(5-((3R,4R)-3,4-DIAMINOPYRROLIDIN-1-YL)-5-OXOPENTYL)TETRAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-2(3H)-ONE-P-CYMENE-CHLORO-RUTHENIUM(III)
Formula:	C24 H39 Cl N5 O2 Ru S
SMILES:	O=C1NC2C(SCC2N1)CCCCC(=O)N7CC6N[Ru+]45(Cl)(C3=CC5(=CC4=C3C)C(C)C)NC6C7
InChi:	InChI=1S/C14H25N5O2S.C10H14.ClH.Ru/c15-8-5-19(6-9(8)16)12(20)4-2-1-3-11-13-10(7-22-11)17-14(21)18-13
Definition date:	2009-08-10
Last modified:	2011-06-04
Identifier:	chloro[(3aS,4S,6aR)-4-{5-[(3R,4R)-3,4-di(amino-kappaN)pyrrolidin-1-yl]-5-oxopentyl}tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one][1-methyl-4-(propan-2-yl)benzene-kappa~3~C~2~,C~4~,C~6~]ruthenium(1+)

107

107
Name:	4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE
Formula:	C21 H15 N5 O3 S2
SMILES:	O=S(=O)(Nc1ncccc1)c2ccc(cc2)NCC=5C(=O)N=C4C=5c3scnc3C=C4
InChi:	InChI=1S/C21H15N5O3S2/c27-21-15(19-16(25-21)8-9-17-20(19)30-12-24-17)11-23-13-4-6-14(7-5-13)31(28,29)26-18-3-1-2-10-22-18/h1-10,12,23H,11H2,(H,22,26)
Definition date:	2000-10-03
Last modified:	2011-06-04
Identifier:	4-{[(7-oxo-7H-[1,3]thiazolo[5,4-e]indol-8-yl)methyl]amino}-N-pyridin-2-ylbenzenesulfonamide

314

314
Name:	N'-[(1S,2R)-2-[(2R,4S)-4-benzylpiperidin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
Formula:	C36 H45 F2 N3 O3
SMILES:	O=C(N(CCC)CCC)c1cc(cc(c1)C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C4NCCC(Cc3ccccc3)C4
InChi:	InChI=1S/C36H45F2N3O3/c1-4-13-41(14-5-2)36(44)29-16-24(3)15-28(22-29)35(43)40-33(21-27-18-30(37)23-31(38)19-27)34(42)32-20-26(11-12-39-32)17-25-9-7-6-8-10-25/h6-10,15-16,18-19,22-23,26,32-34,39,42H,4-5,11-14,17,20-21H2,1-3H3,(H,40,43)/t26-,32-,33+,34-/m1/s1
Definition date:	2008-04-08
Last modified:	2011-06-04
Identifier:	N'-[(1S,2R)-2-[(2R,4S)-4-benzylpiperidin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide

316

316
Name:	N'-[(1S,2S)-2-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
Formula:	C35 H42 F2 N4 O4
SMILES:	O=C(N(CCC)CCC)c1cc(cc(c1)C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C4C(=O)N(Cc3ccccc3)CCN4
InChi:	InChI=1S/C35H42F2N4O4/c1-4-12-40(13-5-2)34(44)27-16-23(3)15-26(20-27)33(43)39-30(19-25-17-28(36)21-29(37)18-25)32(42)31-35(45)41(14-11-38-31)22-24-9-7-6-8-10-24/h6-10,15-18,20-21,30-32,38,42H,4-5,11-14,19,22H2,1-3H3,(H,39,43)/t30-,31-,32-/m0/s1
Definition date:	2008-04-08
Last modified:	2011-06-04
Identifier:	N'-[(1S,2S)-2-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide

318

318
Name:	N'-[(1S,2S)-2-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
Formula:	C34 H40 F2 N4 O4
SMILES:	O=C(N(CCC)CCC)c1cc(cc(c1)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C4C(=O)N(Cc3ccccc3)CN4)C
InChi:	InChI=1S/C34H40F2N4O4/c1-4-11-39(12-5-2)33(43)26-14-22(3)13-25(18-26)32(42)38-29(17-24-15-27(35)19-28(36)16-24)31(41)30-34(44)40(21-37-30)20-23-9-7-6-8-10-23/h6-10,13-16,18-19,29-31,37,41H,4-5,11-12,17,20-21H2,1-3H3,(H,38,42)/t29-,30-,31-/m0/s1
Definition date:	2008-04-08
Last modified:	2011-06-04
Identifier:	N'-[(1S,2S)-2-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide

335

335
Name:	[4-(2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL](DIFLUORO)METHYLPHOSPHONIC ACID
Formula:	C29 H25 F4 N3 O6 P2
SMILES:	FC(F)(c1ccc(cc1)CC(c2ccccc2)(n4nnc3ccccc34)Cc5ccc(cc5)C(F)(F)P(=O)(O)O)P(=O)(O)O
InChi:	InChI=1S/C29H25F4N3O6P2/c30-28(31,43(37,38)39)23-14-10-20(11-15-23)18-27(22-6-2-1-3-7-22,36-26-9-5-4-8-25(26)34-35-36)19-21-12-16-24(17-13-21)29(32,33)44(40,41)42/h1-17H,18-19H2,(H2,37,38,39)(H2,40,41,42)
Definition date:	2003-08-18
Last modified:	2011-06-04
Identifier:	{[2-(1H-benzotriazol-1-yl)-2-phenylpropane-1,3-diyl]bis[benzene-4,1-diyl(difluoromethanediyl)]}bis(phosphonic acid)

150

150
Name:	4,5-DIMETHYL-1,2-PHENYLENEDIAMINE
Formula:	C8 H12 N2
SMILES:	Nc1cc(c(cc1N)C)C
InChi:	InChI=1S/C8H12N2/c1-5-3-7(9)8(10)4-6(5)2/h3-4H,9-10H2,1-2H3
Definition date:	2002-03-19
Last modified:	2011-06-04
Identifier:	4,5-dimethylbenzene-1,2-diamine

L85

L85
Name:	4-[(E)-(4-hydroxyphenyl)diazenyl]benzenesulfonic acid
Formula:	C12 H10 N2 O4 S
SMILES:	O=S(=O)(O)c2ccc(/N=N/c1ccc(O)cc1)cc2
InChi:	InChI=1S/C12H10N2O4S/c15-11-5-1-9(2-6-11)13-14-10-3-7-12(8-4-10)19(16,17)18/h1-8,15H,(H,16,17,18)/b14-13+
Definition date:	2011-01-10
Last modified:	2011-06-04
Identifier:	4-[(E)-(4-hydroxyphenyl)diazenyl]benzenesulfonic acid

348

348
Name:	4-[(1R,3AS,4R,8AS,8BR)-1-ISOPROPYL-2-(4-METHOXYBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARBOXIMIDAMIDE
Formula:	C27 H34 N4 O2
SMILES:	O=C3N(C(C4C1N(CCC1)C(c2ccc(C(=[N@H])N)cc2)C34)C(C)C)Cc5ccc(OC)cc5
InChi:	InChI=1S/C27H34N4O2/c1-16(2)24-22-21-5-4-14-30(21)25(18-8-10-19(11-9-18)26(28)29)23(22)27(32)31(24)15-17-6-12-20(33-3)13-7-17/h6-13,16,21-25H,4-5,14-15H2,1-3H3,(H3,28,29)/t21-,22-,23-,24+,25-/m0/s1
Definition date:	2006-02-17
Last modified:	2011-06-04
Identifier:	4-[(1R,3aS,4R,8aS,8bR)-2-(4-methoxybenzyl)-1-(1-methylethyl)-3-oxodecahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide

160

160
Name:	3-(3-{2-[(5-METHANESULFONYL-THIOPHENE-2-CARBONYL)-AMINO]-ETHYLDISULFANYLMETHYL}- BENZENESULFONYLAMINO)-4-OXO-PENTANOIC ACID
Formula:	C20 H24 N2 O8 S5
SMILES:	O=C(c1sc(cc1)S(=O)(=O)C)NCCSSCc2cccc(c2)S(=O)(=O)NC(C(=O)C)CC(=O)O
InChi:	InChI=1S/C20H24N2O8S5/c1-13(23)16(11-18(24)25)22-35(29,30)15-5-3-4-14(10-15)12-32-31-9-8-21-20(26)17-6-7-19(33-17)34(2,27)28/h3-7,10,16,22H,8-9,11-12H2,1-2H3,(H,21,26)(H,24,25)/t16-/m0/s1
Definition date:	2003-01-21
Last modified:	2011-06-04
Identifier:	(3S)-3-({[3-({[2-({[5-(methylsulfonyl)thiophen-2-yl]carbonyl}amino)ethyl]disulfanyl}methyl)phenyl]sulfonyl}amino)-4-oxopentanoic acid

35C

35C
Name:	3,5-dichlorobenzene-1,2-diol
Formula:	C6 H4 Cl2 O2
SMILES:	Clc1cc(Cl)cc(O)c1O
InChi:	InChI=1S/C6H4Cl2O2/c7-3-1-4(8)6(10)5(9)2-3/h1-2,9-10H
Definition date:	2009-07-09
Last modified:	2011-06-04
Identifier:	3,5-dichlorobenzene-1,2-diol

367

367
Name:	3-HYDROXYPROPYL 3-[({7-[AMINO(IMINO)METHYL]-1-NAPHTHYL}AMINO)CARBONYL]BENZENESULFONATE
Formula:	C21 H21 N3 O5 S
SMILES:	O=S(=O)(OCCCO)c1cc(ccc1)C(=O)Nc3c2cc(C(=[N@H])N)ccc2ccc3
InChi:	InChI=1S/C21H21N3O5S/c22-20(23)15-9-8-14-4-2-7-19(18(14)13-15)24-21(26)16-5-1-6-17(12-16)30(27,28)29-11-3-10-25/h1-2,4-9,12-13,25H,3,10-11H2,(H3,22,23)(H,24,26)
Definition date:	2005-06-21
Last modified:	2011-06-04
Identifier:	3-hydroxypropyl 3-[(7-carbamimidoylnaphthalen-1-yl)carbamoyl]benzenesulfonate

194

194
Name:	4-{2-[(3-NITROBENZOYL)AMINO]PHENOXY}PHTHALIC ACID
Formula:	C21 H14 N2 O8
SMILES:	[O-][N+](=O)c1cccc(c1)C(=O)Nc3ccccc3Oc2ccc(C(=O)O)c(C(=O)O)c2
InChi:	InChI=1S/C21H14N2O8/c24-19(12-4-3-5-13(10-12)23(29)30)22-17-6-1-2-7-18(17)31-14-8-9-15(20(25)26)16(11-14)21(27)28/h1-11H,(H,22,24)(H,25,26)(H,27,28)
Definition date:	2005-03-29
Last modified:	2011-06-04
Identifier:	4-(2-{[(3-nitrophenyl)carbonyl]amino}phenoxy)benzene-1,2-dicarboxylic acid

195

195
Name:	4-{2,4-BIS[(3-NITROBENZOYL)AMINO]PHENOXY}PHTHALIC ACID
Formula:	C28 H18 N4 O11
SMILES:	[O-][N+](=O)c1cccc(c1)C(=O)Nc3ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c(c3)NC(=O)c4cccc([N+]([O-])=O)c4
InChi:	InChI=1S/C28H18N4O11/c33-25(15-3-1-5-18(11-15)31(39)40)29-17-7-10-24(43-20-8-9-21(27(35)36)22(14-20)28(37)38)23(13-17)30-26(34)16-4-2-6-19(12-16)32(41)42/h1-14H,(H,29,33)(H,30,34)(H,35,36)(H,37,38)
Definition date:	2005-03-29
Last modified:	2011-06-04
Identifier:	4-(2,4-bis{[(3-nitrophenyl)carbonyl]amino}phenoxy)benzene-1,2-dicarboxylic acid

1AF

1AF
Name:	2,4-BIS{[4-(N-CYCLOPENTYLDIAMINOMETHYL)PHENYL]}FURAN
Formula:	C28 H36 N4 O
SMILES:	o3c(cc(c1ccc(cc1)C(N)NC2CCCC2)c3)c4ccc(cc4)C(N)NC5CCCC5
InChi:	InChI=1S/C28H36N4O/c29-27(31-24-5-1-2-6-24)21-13-9-19(10-14-21)23-17-26(33-18-23)20-11-15-22(16-12-20)28(30)32-25-7-3-4-8-25/h9-18,24-25,27-28,31-32H,1-8,29-30H2/t27-,28-/m0/s1
Definition date:	2006-05-09
Last modified:	2011-06-04
Identifier:	(S,S)-(furan-2,4-diyldibenzene-4,1-diyl)bis(N-cyclopentylmethanediamine)

1CS

1CS
Name:	1-(2-CHLOROPHENYLSULFONYL)-3-(4-METHOXY-6-METHYL-L,3,5-TRIAZIN-2-YL)UREA
Formula:	C12 H12 Cl N5 O4 S
SMILES:	Clc1ccccc1S(=O)(=O)NC(=O)Nc2nc(nc(OC)n2)C
InChi:	InChI=1S/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19)
Definition date:	2004-07-01
Last modified:	2011-06-04
Identifier:	2-chloro-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonamide

BBF

BBF
Name:	1-bromo-2,3,4,5,6-pentafluorobenzene
Formula:	C6 Br F5
SMILES:	Fc1c(F)c(F)c(F)c(Br)c1F
InChi:	InChI=1S/C6BrF5/c7-1-2(8)4(10)6(12)5(11)3(1)9
Definition date:	2008-07-11
Last modified:	2011-06-04
Identifier:	1-bromo-2,3,4,5,6-pentafluorobenzene

BBH

BBH
Name:	1-BENZYL-3-(4-METHOXY-BENZENESULFONYL)-6-OXO-HEXAHYDRO-PYRIMIDINE-4-CARBOXYLIC ACID HYDROXYAMIDE
Formula:	C19 H21 N3 O6 S
SMILES:	O=S(=O)(c1ccc(OC)cc1)N3C(C(=O)NO)CC(=O)N(Cc2ccccc2)C3
InChi:	InChI=1S/C19H21N3O6S/c1-28-15-7-9-16(10-8-15)29(26,27)22-13-21(12-14-5-3-2-4-6-14)18(23)11-17(22)19(24)20-25/h2-10,17,25H,11-13H2,1H3,(H,20,24)/t17-/m1/s1
Definition date:	1999-10-28
Last modified:	2011-06-04
Identifier:	(4R)-1-benzyl-N-hydroxy-3-[(4-methoxyphenyl)sulfonyl]-6-oxohexahydropyrimidine-4-carboxamide

BCA

BCA
Name:	4-HYDROXYBENZOYL COENZYME A
Formula:	C28 H40 N7 O18 P3 S
SMILES:	O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)c4ccc(O)cc4
InChi:	InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-3-5-16(36)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	S-{(9R,13S,15S)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} 4-hydroxybenzenecarbothioate (non-preferred name)

BCF

BCF
Name:	1-chloro-2,3,4,5,6-pentafluorobenzene
Formula:	C6 Cl F5
SMILES:	Fc1c(F)c(F)c(F)c(Cl)c1F
InChi:	InChI=1S/C6ClF5/c7-1-2(8)4(10)6(12)5(11)3(1)9
Definition date:	2008-07-11
Last modified:	2011-06-04
Identifier:	1-chloro-2,3,4,5,6-pentafluorobenzene

BEN

BEN
Name:	BENZAMIDINE
Formula:	C7 H8 N2
SMILES:	[N@H]=C(N)c1ccccc1
InChi:	InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	benzenecarboximidamide

BEX

BEX
Name:	N-[(R)-[(3,4-dimethoxyphenyl)amino](phenoxy)methyl]sulfamide
Formula:	C15 H19 N3 O5 S
SMILES:	O=S(=O)(N)NC(Oc1ccccc1)Nc2cc(OC)c(OC)cc2
InChi:	InChI=1S/C15H19N3O5S/c1-21-13-9-8-11(10-14(13)22-2)17-15(18-24(16,19)20)23-12-6-4-3-5-7-12/h3-10,15,17-18H,1-2H3,(H2,16,19,20)/t15-/m1/s1
Definition date:	2010-03-11
Last modified:	2011-06-04
Identifier:	N-[(R)-[(3,4-dimethoxyphenyl)amino](phenoxy)methyl]sulfuric diamide

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223532

건을2024-08-07부터공개중

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