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PDB Info pages Status search Chemie search: 112 results BIRD

8QV

8QV
Name:	(5S)-3-(3,6-dihydro-2H-pyran-4-yl)-7-[5-(prop-1-yn-1-yl)pyridin-3-yl]-5'H-spiro[1-benzopyrano[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine
Formula:	C27 H22 N4 O3
SMILES:	C=1COCCC=1c2ncc3Oc5c(C4(c3c2)COC(=N4)N)cc(cc5)c6cncc(c6)C#CC
InChi:	InChI=1S/C27H22N4O3/c1-2-3-17-10-20(14-29-13-17)19-4-5-24-21(11-19)27(16-33-26(28)31-27)22-12-23(30-15-25(22)34-24)18-6-8-32-9-7-18/h4-6,10-15H,7-9,16H2,1H3,(H2,28,31)/t27-/m0/s1
Definition date:	2017-03-02
Last modified:	2017-05-12
Release date:	2017-05-17
Identifier:	(5S)-3-(3,6-dihydro-2H-pyran-4-yl)-7-[5-(prop-1-yn-1-yl)pyridin-3-yl]-5'H-spiro[1-benzopyrano[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine

6WV

6WV
Name:	(8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-phenylazanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
Formula:	C24 H29 N O
SMILES:	C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[CH]2Nc5ccccc5
InChi:	InChI=1S/C24H29NO/c1-24-14-13-20-19-10-8-18(26)15-16(19)7-9-21(20)22(24)11-12-23(24)25-17-5-3-2-4-6-17/h2-6,8,10,15,20-23,25-26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,24+/m1/s1
Definition date:	2016-07-11
Last modified:	2017-01-13
Release date:	2017-01-18
Identifier:	(8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-phenylazanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

WAQ

WAQ
Name:	PIMELOYL-AMP
Formula:	C17 H24 N5 O10 P
SMILES:	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(=O)CCCCCC(O)=O)[CH](O)[CH]3O
InChi:	InChI=1S/C17H24N5O10P/c18-15-12-16(20-7-19-15)22(8-21-12)17-14(27)13(26)9(31-17)6-30-33(28,29)32-11(25)5-3-1-2-4-10(23)24/h7-9,13-14,17,26-27H,1-6H2,(H,23,24)(H,28,29)(H2,18,19,20)/t9-,13-,14-,17-/m1/s1
Definition date:	2015-10-28
Last modified:	2016-11-11
Release date:	2016-11-16
Identifier:	7-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-7-oxidanylidene-heptanoic acid

5WP

5WP
Name:	Rifampin-phosphate
Formula:	C43 H69 N4 O14 P
SMILES:	CCOc1c(C)c(O)c2c(O)c3NC(=O)[CH](C)CC=C[CH](C)[CH](O[P](O)(O)=O)[CH](C)[CH](O)[CH](C)[CH](O[CH](C)O)[CH](C)[CH](OC)C=CO[CH](O)c1c2cc3CNN4CCN(C)CC4
InChi:	InChI=1S/C43H69N4O14P/c1-11-58-41-28(7)37(50)33-31-21-30(22-44-47-18-16-46(9)17-19-47)35(38(33)51)45-42(52)24(3)14-12-13-23(2)39(61-62(54,55)56)26(5)36(49)27(6)40(60-29(8)48)25(4)32(57-10)15-20-59-43(53)34(31)41/h12-13,15,20-21,23-27,29,32,36,39-40,43-44,48-51,53H,11,14,16-19,22H2,1-10H3,(H,45,52)(H2,54,55,56)/b13-12+,20-15+/t23-,24+,25-,26-,27+,29+,32+,36-,39+,40-,43-/m1/s1
Definition date:	2015-12-16
Last modified:	2015-12-24
Release date:	2015-12-29

5WQ

5WQ
Name:	Rifampin
Formula:	C43 H64 N4 O11
SMILES:	CCOc1c(C)c(O)c2c(O)c3NC(=O)[CH](C)CC=C[CH](C)C(=O)[CH](C)[CH](O)[CH](C)[CH](OC(C)=O)[CH](C)[CH](OC)C=CO[CH](O)c1c2cc3CNN4CCN(C)CC4
InChi:	InChI=1S/C43H64N4O11/c1-11-56-41-28(7)38(51)33-31-21-30(22-44-47-18-16-46(9)17-19-47)35(39(33)52)45-42(53)24(3)14-12-13-23(2)36(49)26(5)37(50)27(6)40(58-29(8)48)25(4)32(55-10)15-20-57-43(54)34(31)41/h12-13,15,20-21,23-27,32,37,40,43-44,50-52,54H,11,14,16-19,22H2,1-10H3,(H,45,53)/b13-12+,20-15-/t23-,24+,25-,26+,27+,32-,37-,40-,43-/m1/s1
Definition date:	2015-12-16
Last modified:	2015-12-24
Release date:	2015-12-29

3SM

3SM
Name:	2-methoxy-N-({6-[1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-7-yl]pyridin-2-yl}methyl)acetamide
Formula:	C19 H21 N7 O2
SMILES:	O=C(NCc4nc(c3nc2nc(c1ncn(c1c2c3)C)NC)ccc4)COC
InChi:	InChI=1S/C19H21N7O2/c1-20-19-16-17(26(2)10-22-16)12-7-14(24-18(12)25-19)13-6-4-5-11(23-13)8-21-15(27)9-28-3/h4-7,10H,8-9H2,1-3H3,(H,21,27)(H2,20,24,25)
Definition date:	2014-10-17
Last modified:	2015-03-13
Release date:	2015-03-18
Identifier:	2-methoxy-N-({6-[1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-7-yl]pyridin-2-yl}methyl)acetamide

1G7

1G7
Name:	(3S,6S)-3-(3,4-dihydroxybenzyl)-6-(4-hydroxybenzyl)piperazine-2,5-dione
Formula:	C18 H18 N2 O5
SMILES:	O=C1NC(C(=O)NC1Cc2ccc(O)cc2)Cc3cc(O)c(O)cc3
InChi:	InChI=1S/C18H18N2O5/c21-12-4-1-10(2-5-12)7-13-17(24)20-14(18(25)19-13)8-11-3-6-15(22)16(23)9-11/h1-6,9,13-14,21-23H,7-8H2,(H,19,25)(H,20,24)/t13-,14-/m0/s1
Definition date:	2013-01-22
Last modified:	2013-04-26
Release date:	2013-05-01
Identifier:	(3S,6S)-3-(3,4-dihydroxybenzyl)-6-(4-hydroxybenzyl)piperazine-2,5-dione

LF0

LF0
Name:	(2S)-tert-butoxy[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid
Formula:	C25 H27 N O4
SMILES:	O=C(O)C(OC(C)(C)C)c4c(nc1c(cccc1)c4c3ccc2OCCCc2c3)C
InChi:	InChI=1S/C25H27NO4/c1-15-21(23(24(27)28)30-25(2,3)4)22(18-9-5-6-10-19(18)26-15)17-11-12-20-16(14-17)8-7-13-29-20/h5-6,9-12,14,23H,7-8,13H2,1-4H3,(H,27,28)/t23-/m0/s1
Definition date:	2012-12-21
Last modified:	2013-04-26
Release date:	2013-05-01
Identifier:	(2S)-tert-butoxy[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid

UHF

UHF
Name:	N-((2R,4S)-2-butyl-5-methyl-4-(3-(5-methylpyridin-2-yl)ureido)-3-oxohexyl)-N-hydroxyformamide
Formula:	C19 H30 N4 O4
SMILES:	O=C(Nc1ncc(cc1)C)NC(C(=O)C(CCCC)CN(O)C=O)C(C)C
InChi:	InChI=1S/C19H30N4O4/c1-5-6-7-15(11-23(27)12-24)18(25)17(13(2)3)22-19(26)21-16-9-8-14(4)10-20-16/h8-10,12-13,15,17,27H,5-7,11H2,1-4H3,(H2,20,21,22,26)/t15-,17+/m1/s1
Definition date:	2011-10-20
Last modified:	2012-06-22
Identifier:	1-[(3S,5R)-5-{[formyl(hydroxy)amino]methyl}-2-methyl-4-oxononan-3-yl]-3-(5-methylpyridin-2-yl)urea

2CJ

2CJ
Name:	(1-{2-[4-(diphenylmethyl)piperazin-1-yl]-2-oxoethyl}cyclopentyl)acetic acid
Formula:	C26 H32 N2 O3
SMILES:	O=C(O)CC1(CCCC1)CC(=O)N4CCN(C(c2ccccc2)c3ccccc3)CC4
InChi:	InChI=1S/C26H32N2O3/c29-23(19-26(20-24(30)31)13-7-8-14-26)27-15-17-28(18-16-27)25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-6,9-12,25H,7-8,13-20H2,(H,30,31)
Definition date:	2010-07-30
Last modified:	2012-03-30
Identifier:	(1-{2-[4-(diphenylmethyl)piperazin-1-yl]-2-oxoethyl}cyclopentyl)acetic acid

02Q

02Q
Name:	3-(2-methylphenyl)propanoic acid
Formula:	C10 H12 O2
SMILES:	O=C(O)CCc1ccccc1C
InChi:	InChI=1S/C10H12O2/c1-8-4-2-3-5-9(8)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
Definition date:	2011-06-24
Last modified:	2012-01-13
Identifier:	3-(2-methylphenyl)propanoic acid

BT5

BT5
Name:	BIOTINYL-5-AMP
Formula:	C20 H28 N7 O9 P S
SMILES:	O=C1NC2C(SCC2N1)CCCCC(=O)OP(=O)(O)OCC5OC(n3c4ncnc(N)c4nc3)C(O)C5O
InChi:	InChI=1S/C20H28N7O9PS/c21-17-14-18(23-7-22-17)27(8-24-14)19-16(30)15(29)10(35-19)5-34-37(32,33)36-12(28)4-2-1-3-11-13-9(6-38-11)25-20(31)26-13/h7-11,13,15-16,19,29-30H,1-6H2,(H,32,33)(H2,21,22,23)(H2,25,26,31)/t9-,10+,11-,13-,15+,16+,19+/m0/s1
Definition date:	2004-10-06
Last modified:	2012-01-05
Identifier:	5'-O-[(R)-hydroxy({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}oxy)phosphoryl]adenosine

243

243
Name:	(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid
Formula:	C18 H32 O3
SMILES:	O=C(O)CCCCCCC/C=CC=CC(O)CCCCC
InChi:	InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1
Definition date:	2007-07-17
Last modified:	2011-06-04
Identifier:	(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid

GOM

GOM
Name:	GLUTAMOL-AMP
Formula:	C15 H22 N6 O9 P
SMILES:	[O-]C(=O)CCC([NH3+])COP([O-])(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:	InChI=1S/C15H23N6O9P/c16-7(1-2-9(22)23)3-28-31(26,27)29-4-8-11(24)12(25)15(30-8)21-6-20-10-13(17)18-5-19-14(10)21/h5-8,11-12,15,24-25H,1-4,16H2,(H,22,23)(H,26,27)(H2,17,18,19)/p-1/t7-,8+,11+,12+,15+/m0/s1
Definition date:	2002-11-26
Last modified:	2011-06-04
Identifier:	5'-O-({[(2S)-2-ammonio-4-carboxylatobutyl]oxy}phosphinato)adenosine

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-)

RFP

RFP
Name:	RIFAMPICIN
Formula:	C43 H58 N4 O12
SMILES:	O=C4c5c2c(O)c(C=NN1CCN(C)CC1)c3c(O)c2c(O)c(c5OC4(OC=CC(OC)C(C(OC(=O)C)C(C)C(O)C(C)C(O)C(C=CC=C(C(=O)N3)C)C)C)C)C
InChi:	InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
Definition date:	2001-03-16
Last modified:	2011-06-04
Identifier:	(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate

TCM

TCM
Name:	THIOCAMPHOR
Formula:	C10 H16 S
SMILES:	S=C1CC2CCC1(C)C2(C)C
InChi:	InChI=1S/C10H16S/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-thione

TH8

TH8
Name:	THIAMPHENICOL
Formula:	C12 H15 Cl2 N O5 S
SMILES:	ClC(Cl)C(=O)NC(C(O)c1ccc(cc1)S(=O)(=O)C)CO
InChi:	InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1
Definition date:	2008-08-28
Last modified:	2011-06-04
Identifier:	2,2-dichloro-N-{(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-[4-(methylsulfonyl)phenyl]ethyl}acetamide

IOL

IOL
Name:	4-IODOPHENOL
Formula:	C6 H5 I O
SMILES:	Ic1ccc(O)cc1
InChi:	InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H
Definition date:	2000-04-28
Last modified:	2011-06-04
Identifier:	4-iodophenol

13S

13S
Name:	13(S)-HYDROPEROXY-9(Z),11(E)-OCTADECADIENOIC ACID
Formula:	C18 H32 O4
SMILES:	O=C(O)CCCCCCC/C=CC=CC(OO)CCCCC
InChi:	InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7-,15-12+/t17-/m0/s1
Definition date:	2001-05-07
Last modified:	2011-06-04
Identifier:	(9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid

NCM

NCM
Name:	NORCAMPHOR
Formula:	C7 H10 O
SMILES:	O=C1CC2CC1CC2
InChi:	InChI=1S/C7H10O/c8-7-4-5-1-2-6(7)3-5/h5-6H,1-4H2/t5-,6+/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(1R,4S)-bicyclo[2.2.1]heptan-2-one

LGA

LGA
Name:	PYRIMIDIN-2-AMINE
Formula:	C4 H5 N3
SMILES:	n1cccnc1N
InChi:	InChI=1S/C4H5N3/c5-4-6-2-1-3-7-4/h1-3H,(H2,5,6,7)
Definition date:	2008-03-31
Last modified:	2011-06-04
Identifier:	pyrimidin-2-amine

2AF

2AF
Name:	2-AMINOPHENOL
Formula:	C6 H7 N O
SMILES:	Oc1ccccc1N
InChi:	InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2
Definition date:	2002-03-19
Last modified:	2011-06-04
Identifier:	2-aminophenol

2BM

2BM
Name:	DIBROMOMETHANE
Formula:	C H2 Br2
SMILES:	BrCBr
InChi:	InChI=1S/CH2Br2/c2-1-3/h1H2
Definition date:	2000-10-13
Last modified:	2011-06-04
Identifier:	dibromomethane

2HP

2HP
Name:	DIHYDROGENPHOSPHATE ION
Formula:	H2 O4 P
SMILES:	[O-]P(=O)(O)O
InChi:	InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	dihydrogen phosphate

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