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PDB Info pages Status search Chemie search: 48 results BIRD

C7W

C7W
Name:	(3R,3aS,4R,6aR)-4-(3,3,3-trifluoropropoxy)hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
Formula:	C32 H41 F3 N4 O9 S
SMILES:	O=S(=O)(c2cc1oc(nc1cc2)NC)N(CC(C)C)CC(O)C(NC(=O)OC3C4C(OCCC(F)(F)F)COC4OC3)Cc5ccccc5
InChi:	InChI=1S/C32H41F3N4O9S/c1-19(2)15-39(49(42,43)21-9-10-22-25(14-21)47-30(36-3)37-22)16-24(40)23(13-20-7-5-4-6-8-20)38-31(41)48-27-18-46-29-28(27)26(17-45-29)44-12-11-32(33,34)35/h4-10,14,19,23-24,26-29,40H,11-13,15-18H2,1-3H3,(H,36,37)(H,38,41)/t23-,24+,26-,27-,28-,29+/m0/s1
Definition date:	2015-02-05
Last modified:	2015-05-01
Release date:	2015-05-06
Identifier:	(3R,3aS,4R,6aR)-4-(3,3,3-trifluoropropoxy)hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate

3FW

3FW
Name:	1-{2-[(Z)-iminomethyl]pyrimidin-4-yl}methanamine
Formula:	C6 H8 N4
SMILES:	[N@H]=Cc1nc(ccn1)CN
InChi:	InChI=1S/C6H8N4/c7-3-5-1-2-9-6(4-8)10-5/h1-2,4,8H,3,7H2/b8-4-
Definition date:	2014-08-12
Last modified:	2014-09-05
Release date:	2014-09-10
Identifier:	1-{2-[(Z)-iminomethyl]pyrimidin-4-yl}methanamine

2KO

2KO
Name:	2-{2-[2-(2-{4-[(alpha-D-mannopyranosyloxy)methyl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethoxy}ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate
Formula:	C45 H61 N5 O12
SMILES:	O=C(OCCOCCOCCOCCn1nnc(c1)COC2OC(C(O)C(O)C2O)CO)c3ccccc3C5c6ccc(N(CC)CC)cc6Oc4cc(N(CC)CC)ccc45
InChi:	InChI=1S/C45H61N5O12/c1-5-48(6-2)31-13-15-35-37(25-31)61-38-26-32(49(7-3)8-4)14-16-36(38)40(35)33-11-9-10-12-34(33)44(55)59-24-23-58-22-21-57-20-19-56-18-17-50-27-30(46-47-50)29-60-45-43(54)42(53)41(52)39(28-51)62-45/h9-16,25-27,39-43,45,51-54H,5-8,17-24,28-29H2,1-4H3/t39-,41-,42+,43+,45+/m1/s1
Definition date:	2014-04-08
Last modified:	2014-09-05
Release date:	2014-08-27
Identifier:	2-{2-[2-(2-{4-[(alpha-D-mannopyranosyloxy)methyl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethoxy}ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate

HAU

HAU
Name:	1-acetyl-N-(5-methylpyridin-2-yl)piperidine-4-carboxamide
Formula:	C14 H19 N3 O2
SMILES:	O=C(N2CCC(C(=O)Nc1ncc(cc1)C)CC2)C
InChi:	InChI=1S/C14H19N3O2/c1-10-3-4-13(15-9-10)16-14(19)12-5-7-17(8-6-12)11(2)18/h3-4,9,12H,5-8H2,1-2H3,(H,15,16,19)
Definition date:	2012-10-08
Last modified:	2014-09-05
Release date:	2013-06-26
Identifier:	1-acetyl-N-(5-methylpyridin-2-yl)piperidine-4-carboxamide

Q13

Q13
Name:	6,6'-{[(2S,3S)-2-aminobutane-1,3-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine)
Formula:	C18 H27 N5 O2
SMILES:	n1c(N)cc(cc1COCC(N)C(OCc2nc(N)cc(c2)C)C)C
InChi:	InChI=1S/C18H27N5O2/c1-11-4-14(22-17(20)6-11)8-24-10-16(19)13(3)25-9-15-5-12(2)7-18(21)23-15/h4-7,13,16H,8-10,19H2,1-3H3,(H2,20,22)(H2,21,23)/t13-,16-/m0/s1
Definition date:	2013-04-25
Last modified:	2013-09-13
Release date:	2013-09-18
Identifier:	6,6'-{[(2S,3S)-2-aminobutane-1,3-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine)

0SW

0SW
Name:	N-(2-phenylethyl)quinazolin-4-amine
Formula:	C16 H15 N3
SMILES:	n2c1c(cccc1)c(nc2)NCCc3ccccc3
InChi:	InChI=1S/C16H15N3/c1-2-6-13(7-3-1)10-11-17-16-14-8-4-5-9-15(14)18-12-19-16/h1-9,12H,10-11H2,(H,17,18,19)
Definition date:	2012-05-24
Last modified:	2013-04-26
Release date:	2013-05-01
Identifier:	N-(2-phenylethyl)quinazolin-4-amine

X84

X84
Name:	4-[(3-hydroxypropyl)amino]-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
Formula:	C16 H19 N5 O4
SMILES:	[O-][N+](=O)c2c(NCCCO)cc(NCc1cccnc1)c(C(=O)N)c2
InChi:	InChI=1S/C16H19N5O4/c17-16(23)12-7-15(21(24)25)14(19-5-2-6-22)8-13(12)20-10-11-3-1-4-18-9-11/h1,3-4,7-9,19-20,22H,2,5-6,10H2,(H2,17,23)
Definition date:	2011-03-23
Last modified:	2012-08-03
Identifier:	4-[(3-hydroxypropyl)amino]-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide

A09

A09
Name:	N-hydroxybenzenesulfonamide
Formula:	C6 H7 N O3 S
SMILES:	O=S(=O)(NO)c1ccccc1
InChi:	InChI=1S/C6H7NO3S/c8-7-11(9,10)6-4-2-1-3-5-6/h1-5,7-8H
Definition date:	2011-08-02
Last modified:	2012-06-15
Identifier:	N-hydroxybenzenesulfonamide

09M

09M
Name:	(5-hydroxy-4-{[(1-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate
Formula:	C17 H18 N3 O7 P
SMILES:	O=P(O)(O)OCc1cnc(c(O)c1CNC3=Cc2c(cccc2)N(O)C3=O)C
InChi:	InChI=1S/C17H18N3O7P/c1-10-16(21)13(12(7-18-10)9-27-28(24,25)26)8-19-14-6-11-4-2-3-5-15(11)20(23)17(14)22/h2-7,19,21,23H,8-9H2,1H3,(H2,24,25,26)
Definition date:	2011-11-03
Last modified:	2012-01-27
Identifier:	(5-hydroxy-4-{[(1-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate

029

029
Name:	cis-4-(carbamimidamidomethyl)cyclohexanecarboxylic acid
Formula:	C9 H17 N3 O2
SMILES:	O=C(O)C1CCC(CNC(=[N@H])N)CC1
InChi:	InChI=1S/C9H17N3O2/c10-9(11)12-5-6-1-3-7(4-2-6)8(13)14/h6-7H,1-5H2,(H,13,14)(H4,10,11,12)/t6-,7+
Definition date:	2011-02-25
Last modified:	2012-01-13
Identifier:	cis-4-(carbamimidamidomethyl)cyclohexanecarboxylic acid

KPG

KPG
Name:	[(3S,4R,5S)-3,4,5,6,6-pentahydroxy-2-oxo-hexyl] dihydrogen phosphate
Formula:	C6 H13 O10 P
SMILES:	OC(O)[CH](O)[CH](O)[CH](O)C(=O)CO[P](O)(O)=O
InChi:	InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h3-6,8-12H,1H2,(H2,13,14,15)/t3-,4+,5+/m1/s1
Definition date:	2011-03-01
Last modified:	2012-01-06
Identifier:	[(3S,4R,5S)-3,4,5,6,6-pentahydroxy-2-oxo-hexyl] dihydrogen phosphate

M4A

M4A
Name:	2-methylquinolin-4-amine
Formula:	C10 H10 N2
SMILES:	n1c(cc(c2ccccc12)N)C
InChi:	InChI=1S/C10H10N2/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h2-6H,1H3,(H2,11,12)
Definition date:	2011-02-07
Last modified:	2011-06-10
Identifier:	2-methylquinolin-4-amine

TTA

TTA
Name:	TETRAPHENYL-ARSONIUM
Formula:	C24 H20 As
SMILES:	c1c(cccc1)[As+](c2ccccc2)(c3ccccc3)c4ccccc4
InChi:	InChI=1S/C24H20As/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1
Definition date:	2001-01-24
Last modified:	2011-06-04
Identifier:	tetraphenylarsonium

BMM

BMM
Name:	BROMOMETHANE
Formula:	C H3 Br
SMILES:	BrC
InChi:	InChI=1S/CH3Br/c1-2/h1H3
Definition date:	2004-11-03
Last modified:	2011-06-04
Identifier:	bromomethane

DSZ

DSZ
Name:	5'-O-(L-alpha-aspartylsulfamoyl)adenosine
Formula:	C14 H19 N7 O9 S
SMILES:	O=C(O)CC(N)C(=O)NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:	InChI=1S/C14H19N7O9S/c15-5(1-7(22)23)13(26)20-31(27,28)29-2-6-9(24)10(25)14(30-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-6,9-10,14,24-25H,1-2,15H2,(H,20,26)(H,22,23)(H2,16,17,18)/t5-,6+,9+,10+,14+/m0/s1
Definition date:	2011-03-28
Last modified:	2011-06-04
Identifier:	5'-O-(L-alpha-aspartylsulfamoyl)adenosine

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

DFZ

DFZ
Name:	3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE
Formula:	C20 H18 N4 O
SMILES:	n1c3c(c(nc1)NCCO)c(c(c2ccccc2)n3)c4ccccc4
InChi:	InChI=1S/C20H18N4O/c25-12-11-21-19-17-16(14-7-3-1-4-8-14)18(15-9-5-2-6-10-15)24-20(17)23-13-22-19/h1-10,13,25H,11-12H2,(H2,21,22,23,24)
Definition date:	2005-05-09
Last modified:	2011-06-04
Identifier:	2-[(5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethanol

MH1

MH1
Name:	1-methyl-L-histidine
Formula:	C7 H11 N3 O2
SMILES:	O=C(O)C(N)Cc1ncn(c1)C
InChi:	InChI=1/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1/f/h11H
Definition date:	2009-02-26
Last modified:	2009-08-17
Identifier:	1-methyl-L-histidine

NEM

NEM
Name:	NE2-METHYLATED HISTIDINE
Formula:	C7 H11 N3 O2
SMILES:	O=C(O)C(N)Cc1ncn(c1)C
InChi:	InChI=1/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1/f/h11H
Definition date:	1999-07-19
Last modified:	2009-01-07
Identifier:	1-methyl-L-histidine

OTB

OTB
Name:	TERTIARY-BUTOXYFORMIC ACID
Formula:	C5 H10 O3
SMILES:	O=C(O)OC(C)(C)C
InChi:	InChI=1/C5H10O3/c1-5(2,3)8-4(6)7/h1-3H3,(H,6,7)/f/h6H
Definition date:	1999-07-08
Last modified:	2009-01-07
Identifier:	tert-butyl hydrogen carbonate

LIN

LIN
Name:	3-OXO-BUTYRIC ACID
Formula:	C4 H6 O3
SMILES:	O=C(C)CC(=O)O
InChi:	InChI=1/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)/f/h6H
Definition date:	1999-10-01
Last modified:	2008-10-14
Identifier:	3-oxobutanoic acid

PEI

PEI
Name:	PENTANOIC ACID
Formula:	C5 H10 O2
SMILES:	O=C(O)CCCC
InChi:	InChI=1/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/f/h6H
Synonyms:	N-VALERIC ACID
Definition date:	2003-08-21
Last modified:	2008-10-14
Identifier:	pentanoic acid

BRM

BRM
Name:	2-BROMOACETYL GROUP
Formula:	C2 H3 Br O2
SMILES:	BrCC(=O)O
InChi:	InChI=1/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)/f/h4H
Definition date:	1999-07-08
Last modified:	2008-10-14
Identifier:	bromoacetic acid

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