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PDB Info pages Status search Chemie search: 5198 results BIRD

1XV

1XV
Name:	4-(4-{[4-(4-chlorophenyl)-5,6-dihydro-2H-pyran-3-yl]methyl}piperazin-1-yl)-N-{[3-nitro-4-(tetrahydro-2H-pyran-4-ylamino)phenyl]sulfonyl}benzamide
Formula:	C34 H38 Cl N5 O7 S
SMILES:	Clc1ccc(cc1)C2=C(COCC2)CN6CCN(c3ccc(cc3)C(=O)NS(=O)(=O)c4ccc(c([N+]([O-])=O)c4)NC5CCOCC5)CC6
InChi:	InChI=1S/C34H38ClN5O7S/c35-27-5-1-24(2-6-27)31-13-20-47-23-26(31)22-38-14-16-39(17-15-38)29-7-3-25(4-8-29)34(41)37-48(44,45)30-9-10-32(33(21-30)40(42)43)36-28-11-18-46-19-12-28/h1-10,21,28,36H,11-20,22-23H2,(H,37,41)
Definition date:	2013-07-30
Last modified:	2013-08-09
Release date:	2013-08-14
Identifier:	4-(4-{[4-(4-chlorophenyl)-5,6-dihydro-2H-pyran-3-yl]methyl}piperazin-1-yl)-N-{[3-nitro-4-(tetrahydro-2H-pyran-4-ylamino)phenyl]sulfonyl}benzamide

1Y1

1Y1
Name:	4-[4-({4'-chloro-3-[2-(dimethylamino)ethoxy]biphenyl-2-yl}methyl)piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-({3-nitro-4-[(tetrahydro-2H-pyran-4-ylmethyl)amino]phenyl}sulfonyl)benzamide
Formula:	C48 H52 Cl N7 O8 S
SMILES:	Clc1ccc(cc1)c2cccc(OCCN(C)C)c2CN8CCN(c5ccc(c(Oc4cc3ccnc3cc4)c5)C(=O)NS(=O)(=O)c7ccc(NCC6CCOCC6)c([N+]([O-])=O)c7)CC8
InChi:	InChI=1S/C48H52ClN7O8S/c1-53(2)24-27-63-46-5-3-4-40(34-6-8-36(49)9-7-34)42(46)32-54-20-22-55(23-21-54)37-10-13-41(47(29-37)64-38-11-14-43-35(28-38)16-19-50-43)48(57)52-65(60,61)39-12-15-44(45(30-39)56(58)59)51-31-33-17-25-62-26-18-33/h3-16,19,28-30,33,50-51H,17-18,20-27,31-32H2,1-2H3,(H,52,57)
Definition date:	2013-07-30
Last modified:	2013-08-09
Release date:	2013-08-14
Identifier:	4-[4-({4'-chloro-3-[2-(dimethylamino)ethoxy]biphenyl-2-yl}methyl)piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-({3-nitro-4-[(tetrahydro-2H-pyran-4-ylmethyl)amino]phenyl}sulfonyl)benzamide

1YA

1YA
Name:	N-{4-[{[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}(formyl)amino]benzoyl}-L-glutamic acid
Formula:	C20 H23 N7 O7
SMILES:	O=C(O)C(NC(=O)c1ccc(cc1)N(C=O)CC3NC2=C(N=C(N)NC2=O)NC3)CCC(=O)O
InChi:	InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/t11-,13-/m0/s1
Definition date:	2013-08-01
Last modified:	2013-08-09
Release date:	2013-08-14
Identifier:	N-{4-[{[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}(formyl)amino]benzoyl}-L-glutamic acid

1YC

1YC
Name:	2-amino-9-[(1R,3R,6R,8R,9R,11S,14R,16R,17R,18R)-16-(6-amino-9H-purin-9-yl)-3,11,17,18-tetrahydroxy-3,11-dioxido-2,4,7,10,12,15-hexaoxa-3,11-diphosphatricyclo[12.2.1.1~6,9~]octadec-8-yl]-1,9-dihydro-6H-purin-6-one
Formula:	C20 H24 N10 O13 P2
SMILES:	O=C7NC(=Nc1c7ncn1C5OC6COP(=O)(O)OC4C(O)C(OC4n2c3ncnc(N)c3nc2)COP(=O)(O)OC5C6O)N
InChi:	InChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-12-10(31)6(40-18)1-38-45(36,37)43-13-11(32)7(2-39-44(34,35)42-12)41-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
Definition date:	2013-08-02
Last modified:	2013-08-09
Release date:	2013-08-14
Identifier:	2-amino-9-[(1R,3R,6R,8R,9R,11S,14R,16R,17R,18R)-16-(6-amino-9H-purin-9-yl)-3,11,17,18-tetrahydroxy-3,11-dioxido-2,4,7,10,12,15-hexaoxa-3,11-diphosphatricyclo[12.2.1.1~6,9~]octadec-8-yl]-1,9-dihydro-6H-purin-6-one

1YD

1YD
Name:	2-amino-9-[(2R,3R,3aR,5S,7aS,9R,10R,10aR,12R,14aS)-9-(6-amino-9H-purin-9-yl)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-2-yl]-1,9-dihydro-6H-purin-6-one
Formula:	C20 H24 N10 O13 P2
SMILES:	O=C7NC(=Nc1c7ncn1C6OC5COP(=O)(O)OC4C(OC(n2c3ncnc(N)c3nc2)C4O)COP(=O)(OC5C6O)O)N
InChi:	InChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-10(31)12-6(40-18)1-38-45(36,37)43-13-7(2-39-44(34,35)42-12)41-19(11(13)32)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10+,11+,12-,13-,18+,19+/m0/s1
Definition date:	2013-08-02
Last modified:	2013-08-09
Release date:	2013-08-14
Identifier:	2-amino-9-[(2R,3R,3aR,5S,7aS,9R,10R,10aR,12R,14aS)-9-(6-amino-9H-purin-9-yl)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-2-yl]-1,9-dihydro-6H-purin-6-one

1YJ

1YJ
Name:	N-[4-({[(6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid
Formula:	C19 H23 N7 O6
SMILES:	O=C(O)C(NC(=O)c1ccc(cc1)NCC3NC2=C(N=C(N)NC2=O)NC3)CCC(=O)O
InChi:	InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12+/m1/s1
Definition date:	2013-08-05
Last modified:	2013-08-09
Release date:	2013-08-14
Identifier:	N-[4-({[(6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid

WUB

WUB
Name:	(1R,10aS)-1,2,10,10a-tetrahydrophenazine-1-carboxylic acid
Formula:	C13 H12 N2 O2
SMILES:	O=C(O)C3CC=CC2=Nc1ccccc1NC23
InChi:	InChI=1S/C13H12N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-3,5-8,12,15H,4H2,(H,16,17)/t8-,12+/m1/s1
Definition date:	2012-10-24
Last modified:	2013-08-02
Release date:	2013-08-07
Identifier:	(1R,10aS)-1,2,10,10a-tetrahydrophenazine-1-carboxylic acid

FED

FED
Name:	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(4aR)-4a-hydroxy-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]pentyl dihydrogen diphosphate (non-preferred name)
Formula:	C27 H35 N9 O16 P2
SMILES:	O=C2NC(=O)N=C3N(c1cc(c(cc1NC23O)C)C)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O
InChi:	InChI=1S/C27H35N9O16P2/c1-10-3-12-13(4-11(10)2)35(24-27(44,34-12)25(42)33-26(43)32-24)5-14(37)18(39)15(38)6-49-53(45,46)52-54(47,48)50-7-16-19(40)20(41)23(51-16)36-9-31-17-21(28)29-8-30-22(17)36/h3-4,8-9,14-16,18-20,23,34,37-41,44H,5-7H2,1-2H3,(H,45,46)(H,47,48)(H2,28,29,30)(H,33,42,43)/t14-,15+,16+,18-,19+,20+,23+,27+/m0/s1
Definition date:	2012-09-24
Last modified:	2013-08-02
Release date:	2013-08-07
Identifier:	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(4aR)-4a-hydroxy-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]pentyl dihydrogen diphosphate (non-preferred name)

1Y5

1Y5
Name:	(1R)-1,2,3,4-tetrahydronaphthalen-1-amine
Formula:	C10 H13 N
SMILES:	c1ccc2c(c1)CCCC2N
InChi:	InChI=1S/C10H13N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10H,3,5,7,11H2/t10-/m1/s1
Definition date:	2013-07-31
Last modified:	2013-08-02
Release date:	2013-08-07
Identifier:	(1R)-1,2,3,4-tetrahydronaphthalen-1-amine

1BG

1BG
Name:	(3S,8aR)-2-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide
Formula:	C30 H45 N5 O3
SMILES:	O=C(NC(C(=O)N2CC1N(CCC1)CC2C(=O)NC4c3ccccc3CCC4)C5CCCCC5)C(NC)C
InChi:	InChI=1S/C30H45N5O3/c1-20(31-2)28(36)33-27(22-11-4-3-5-12-22)30(38)35-18-23-14-9-17-34(23)19-26(35)29(37)32-25-16-8-13-21-10-6-7-15-24(21)25/h6-7,10,15,20,22-23,25-27,31H,3-5,8-9,11-14,16-19H2,1-2H3,(H,32,37)(H,33,36)/t20-,23+,25+,26-,27-/m0/s1
Definition date:	2012-11-26
Last modified:	2013-07-31
Release date:	2013-01-25
Identifier:	(3S,8aR)-2-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide

0LQ

0LQ
Name:	(4aS,7aS)-1,4-bis(diphenylmethyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione
Formula:	C32 H29 N3 O2
SMILES:	O=C1C(=O)N(C4CNCC4N1C(c2ccccc2)c3ccccc3)C(c5ccccc5)c6ccccc6
InChi:	InChI=1S/C32H29N3O2/c36-31-32(37)35(30(25-17-9-3-10-18-25)26-19-11-4-12-20-26)28-22-33-21-27(28)34(31)29(23-13-5-1-6-14-23)24-15-7-2-8-16-24/h1-20,27-30,33H,21-22H2/t27-,28-/m0/s1
Definition date:	2012-08-16
Last modified:	2013-07-26
Release date:	2013-07-31
Identifier:	(4aS,7aS)-1,4-bis(diphenylmethyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione

1CV

1CV
Name:	(3R,5R,9R,19R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,21-tetrahydroxy-8,8,21-trimethyl-10,14-dioxo-19-sulfanyl-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatricosan-23-oic acid 3,5-dioxide
Formula:	C27 H46 N7 O19 P3 S2
SMILES:	O=C(O)CC(O)(C)CC(S)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
InChi:	InChI=1S/C27H46N7O19P3S2/c1-26(2,21(39)24(40)30-5-4-15(35)29-6-7-58-17(57)9-27(3,41)8-16(36)37)11-50-56(47,48)53-55(45,46)49-10-14-20(52-54(42,43)44)19(38)25(51-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,17,19-21,25,38-39,41,57H,4-11H2,1-3H3,(H,29,35)(H,30,40)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/t14-,17-,19-,20-,21+,25-,27+/m1/s1
Definition date:	2012-12-07
Last modified:	2013-07-12
Release date:	2013-07-17
Identifier:	(3R,5R,9R,19R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,21-tetrahydroxy-8,8,21-trimethyl-10,14-dioxo-19-sulfanyl-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatricosan-23-oic acid 3,5-dioxide

1CZ

1CZ
Name:	(3S,5S,9R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,21-tetrahydroxy-8,8,21-trimethyl-10,14-dioxo-19-thioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatricosan-23-oic acid 3,5-dioxide
Formula:	C27 H44 N7 O19 P3 S2
SMILES:	O=C(O)CC(O)(C)CC(=S)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
InChi:	InChI=1S/C27H44N7O19P3S2/c1-26(2,21(39)24(40)30-5-4-15(35)29-6-7-58-17(57)9-27(3,41)8-16(36)37)11-50-56(47,48)53-55(45,46)49-10-14-20(52-54(42,43)44)19(38)25(51-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,38-39,41H,4-11H2,1-3H3,(H,29,35)(H,30,40)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/t14-,19-,20-,21+,25-,27+/m1/s1
Definition date:	2012-12-07
Last modified:	2013-07-12
Release date:	2013-07-17
Identifier:	(3S,5S,9R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,21-tetrahydroxy-8,8,21-trimethyl-10,14-dioxo-19-thioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatricosan-23-oic acid 3,5-dioxide (non-preferred name)

1VY

1VY
Name:	1-deoxy-1-(7-hydroxy-6-methyl-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl)-D-ribitol
Formula:	C12 H16 N4 O7
SMILES:	O=C1C2=NC(=C(O)N(C2=NC(=O)N1)CC(O)C(O)C(O)CO)C
InChi:	InChI=1S/C12H16N4O7/c1-4-11(22)16(2-5(18)8(20)6(19)3-17)9-7(13-4)10(21)15-12(23)14-9/h5-6,8,17-20,22H,2-3H2,1H3,(H,15,21,23)/t5-,6+,8-/m0/s1
Definition date:	2013-06-24
Last modified:	2013-07-12
Release date:	2013-07-17
Identifier:	1-deoxy-1-(7-hydroxy-6-methyl-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl)-D-ribitol

0VW

0VW
Name:	N-(tetrahydropyrimidin-2(1H)-ylidene)sulfuric diamide
Formula:	C4 H10 N4 O2 S
SMILES:	O=S(=O)(/N=C1NCCCN1)N
InChi:	InChI=1S/C4H10N4O2S/c5-11(9,10)8-4-6-2-1-3-7-4/h1-3H2,(H2,5,9,10)(H2,6,7,8)
Definition date:	2012-07-15
Last modified:	2013-07-12
Release date:	2013-07-17
Identifier:	N-(tetrahydropyrimidin-2(1H)-ylidene)sulfuric diamide

1QV

1QV
Name:	4,5,6,7-tetrafluoro-1,3-benzothiazole-2-sulfonamide
Formula:	C7 H2 F4 N2 O2 S2
SMILES:	O=S(=O)(c1nc2c(F)c(F)c(F)c(F)c2s1)N
InChi:	InChI=1S/C7H2F4N2O2S2/c8-1-2(9)4(11)6-5(3(1)10)13-7(16-6)17(12,14)15/h(H2,12,14,15)
Definition date:	2013-04-30
Last modified:	2013-07-05
Release date:	2013-07-10
Identifier:	4,5,6,7-tetrafluoro-1,3-benzothiazole-2-sulfonamide

0UF

0UF
Name:	3-[(2E)-2-[(2Z)-4-(1,3-dibutyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene]-1,3-benzoxazol-3(2H)-yl]propane-1-sulfonic acid
Formula:	C26 H33 N3 O6 S2
SMILES:	O=S(=O)(O)CCCN1c3ccccc3O/C1=CC=CC=C2C(=O)N(C(=S)N(C2=O)CCCC)CCCC
InChi:	InChI=1S/C26H33N3O6S2/c1-3-5-16-28-24(30)20(25(31)29(26(28)36)17-6-4-2)12-7-10-15-23-27(18-11-19-37(32,33)34)21-13-8-9-14-22(21)35-23/h7-10,12-15H,3-6,11,16-19H2,1-2H3,(H,32,33,34)
Definition date:	2012-06-15
Last modified:	2013-06-28
Release date:	2013-07-03
Identifier:	3-[(2E)-2-[(2Z)-4-(1,3-dibutyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene]-1,3-benzoxazol-3(2H)-yl]propane-1-sulfonic acid

MH0

MH0
Name:	Mesoheme
Formula:	C34 H36 Fe N4 O4
SMILES:	O=C(O)CCC1=C(C2=CC=6C(=C(C5=CC=4C(=C(C3=CC=7C(=C(C8=CC1=N2[Fe](N3=4)(N5=6)N=78)CCC(=O)O)C)C)CC)C)CC)C
InChi:	InChI=1S/C34H36N4O4.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:	2013-05-03
Last modified:	2013-06-28
Release date:	2013-07-03
Identifier:	[3,3'-(7,12-diethyl-3,8,13,17-tetramethylporphine-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoic acid]iron

P9D

P9D
Name:	[{2-[({[(3R)-1-{8-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]-4-oxo-3-[(E)-2-(1H-tetrazol-5-yl)ethenyl]-4H-pyrido[1,2-a]pyrimidin-2-yl}piperidin-3-yl]oxy}carbonyl)amino]ethyl}(dimethyl)ammonio]acetate
Formula:	C31 H39 N11 O6 S
SMILES:	O=C(Nc1nc(cs1)C(C)(C)C)C5=CC4=NC(N2CCCC(OC(=O)NCC[N+](CC([O-])=O)(C)C)C2)=C(C=Cc3nnnn3)C(=O)N4C=C5
InChi:	InChI=1S/C31H39N11O6S/c1-31(2,3)22-18-49-29(33-22)35-27(45)19-10-13-41-24(15-19)34-26(21(28(41)46)8-9-23-36-38-39-37-23)40-12-6-7-20(16-40)48-30(47)32-11-14-42(4,5)17-25(43)44/h8-10,13,15,18,20H,6-7,11-12,14,16-17H2,1-5H3,(H3-,32,33,35,36,37,38,39,43,44,45,47)/t20-/m1/s1
Definition date:	2012-01-06
Last modified:	2013-06-28
Release date:	2013-07-03
Identifier:	[{2-[({[(3R)-1-{8-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]-4-oxo-3-[(E)-2-(1H-tetrazol-5-yl)ethenyl]-4H-pyrido[1,2-a]pyrimidin-2-yl}piperidin-3-yl]oxy}carbonyl)amino]ethyl}(dimethyl)ammonio]acetate

MDS

MDS
Name:	N-[METHIONYL]-N'-[ADENOSYL]-DIAMINOSULFONE
Formula:	C15 H24 N8 O6 S2
SMILES:	O=C(NS(=O)(=O)NCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)CCSC
InChi:	InChI=1S/C15H24N8O6S2/c1-30-3-2-7(16)14(26)22-31(27,28)21-4-8-10(24)11(25)15(29-8)23-6-20-9-12(17)18-5-19-13(9)23/h5-8,10-11,15,21,24-25H,2-4,16H2,1H3,(H,22,26)(H2,17,18,19)/t7-,8?,10?,11?,15?/m0/s1
Definition date:	2003-09-08
Last modified:	2013-06-21
Release date:	2013-06-26
Identifier:	(2S)-2-amino-N-({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfamoyl)-4-(methylsulfanyl)butanamide (non-preferred name)

NI5

NI5
Name:	2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one
Formula:	C21 H28 N4 O4 S
SMILES:	O=S(=O)(c3cc(C1=NC2=C(C(=O)N1)CCC2)c(OCCC)cc3)N4CCN(C)CC4
InChi:	InChI=1S/C21H28N4O4S/c1-3-13-29-19-8-7-15(30(27,28)25-11-9-24(2)10-12-25)14-17(19)20-22-18-6-4-5-16(18)21(26)23-20/h7-8,14H,3-6,9-13H2,1-2H3,(H,22,23,26)
Definition date:	2012-07-25
Last modified:	2013-06-21
Release date:	2013-06-26
Identifier:	2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one

UDZ

UDZ
Name:	[(2R,3S,4R,5R,6R)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,4-bis(oxidanyl)oxan-2-yl]methylimino-azanylidene-azanium
Formula:	C17 H27 N6 O16 P2
SMILES:	O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(O)C(O)C3NC(=O)C)C/N=[N+]=[N@H])O)O
InChi:	InChI=1S/C17H26N6O16P2/c1-6(24)20-10-13(28)11(26)7(4-19-22-18)37-16(10)38-41(33,34)39-40(31,32)35-5-8-12(27)14(29)15(36-8)23-3-2-9(25)21-17(23)30/h2-3,7-8,10-16,18,26-29H,4-5H2,1H3,(H3-,20,21,24,25,30,31,32,33,34)/p+1/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1
Definition date:	2012-11-30
Last modified:	2013-06-07
Release date:	2013-06-12
Identifier:	1-{[(2R,3S,4R,5R,6R)-5-(acetylamino)-6-{[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-3,4-dihydroxytetrahydro-2H-pyran-2-yl]methyl}triaza-1,2-dien-2-ium (non-preferred name)

0T9

0T9
Name:	(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S,6S)-6-methyl-3-oxooctan-2-yl]-1,2,3,4,7,8,9,10,11,12,13,14,15,17-tetradecahydro-16H-cyclopenta[a]phenanthren-16-one
Formula:	C28 H44 O3
SMILES:	O=C(CCC(C)CC)C(C1C(=O)CC2C1(C)CCC3C2CC=C4C3(CCC(O)C4)C)C
InChi:	InChI=1S/C28H44O3/c1-6-17(2)7-10-24(30)18(3)26-25(31)16-23-21-9-8-19-15-20(29)11-13-27(19,4)22(21)12-14-28(23,26)5/h8,17-18,20-23,26,29H,6-7,9-16H2,1-5H3/t17-,18+,20-,21+,22-,23-,26-,27-,28-/m0/s1
Definition date:	2012-05-31
Last modified:	2013-06-07
Release date:	2013-06-12
Identifier:	(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S,6S)-6-methyl-3-oxooctan-2-yl]-1,2,3,4,7,8,9,10,11,12,13,14,15,17-tetradecahydro-16H-cyclopenta[a]phenanthren-16-one (non-preferred name)

GRP

GRP
Name:	[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,5S,6R)-3-hydroxy-5-{[(1Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}-6-methyltetrahydro-2H-pyran-2-yl dihydrogen diphosphate
Formula:	C24 H34 N7 O18 P3
SMILES:	O=C5NC(=Nc1c5ncn1C2OC(C(O)C2O)COP(=O)(OP(=O)(OC4OC(C(/N=Cc3c(cnc(c3O)C)COP(=O)(O)O)CC4O)C)O)O)N
InChi:	InChI=1S/C24H34N7O18P3/c1-9-17(33)12(11(4-26-9)6-44-50(37,38)39)5-27-13-3-14(32)23(46-10(13)2)48-52(42,43)49-51(40,41)45-7-15-18(34)19(35)22(47-15)31-8-28-16-20(31)29-24(25)30-21(16)36/h4-5,8,10,13-15,18-19,22-23,32-35H,3,6-7H2,1-2H3,(H,40,41)(H,42,43)(H2,37,38,39)(H3,25,29,30,36)/b27-5-/t10-,13+,14+,15-,18-,19-,22-,23-/m1/s1
Definition date:	2008-07-18
Last modified:	2013-06-06
Identifier:	[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,5S,6R)-3-hydroxy-5-[(Z)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-methyltetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)

1HE

1HE
Name:	3-methylmercaptopropionate-CoA (MMPA-CoA)
Formula:	C25 H42 N7 O17 P3 S2
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)CCSC
InChi:	InChI=1S/C25H42N7O17P3S2/c1-25(2,20(36)23(37)28-6-4-15(33)27-7-9-54-16(34)5-8-53-3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1
Definition date:	2013-02-05
Last modified:	2013-05-31
Release date:	2013-06-05
Identifier:	S-{(3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} 3-(methylsulfanyl)propanethioate (non-preferred name)

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