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PDB Info pages Status search Chemie search: 43884 results BIRD

J84

J84
Name:	1-(2,4-dichlorophenyl)-4-(1H-tetrazol-5-yl)-1H-pyrazol-5-amine
Formula:	C10 H7 Cl2 N7
SMILES:	c1(nnnn1)c3cnn(c2ccc(cc2Cl)Cl)c3N
InChi:	InChI=1S/C10H7Cl2N7/c11-5-1-2-8(7(12)3-5)19-9(13)6(4-14-19)10-15-17-18-16-10/h1-4H,13H2,(H,15,16,17,18)
Definition date:	2018-08-21
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	1-(2,4-dichlorophenyl)-4-(1H-tetrazol-5-yl)-1H-pyrazol-5-amine

J8S

J8S
Name:	(4-benzylpiperidin-1-yl)[2-methoxy-4-(methylsulfanyl)phenyl]methanone
Formula:	C21 H25 N O2 S
SMILES:	c1c(SC)ccc(c1OC)C(N3CCC(Cc2ccccc2)CC3)=O
InChi:	InChI=1S/C21H25NO2S/c1-24-20-15-18(25-2)8-9-19(20)21(23)22-12-10-17(11-13-22)14-16-6-4-3-5-7-16/h3-9,15,17H,10-14H2,1-2H3
Definition date:	2018-08-23
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	(4-benzylpiperidin-1-yl)[2-methoxy-4-(methylsulfanyl)phenyl]methanone

J9G

J9G
Name:	3-benzyl-6-[(2,4-difluorophenyl)amino]-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one
Formula:	C19 H14 F2 N4 O
SMILES:	c4c(Nc1cnc2c(c1)NC(N2Cc3ccccc3)=O)c(cc(c4)F)F
InChi:	InChI=1S/C19H14F2N4O/c20-13-6-7-16(15(21)8-13)23-14-9-17-18(22-10-14)25(19(26)24-17)11-12-4-2-1-3-5-12/h1-10,23H,11H2,(H,24,26)
Definition date:	2018-08-24
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	3-benzyl-6-[(2,4-difluorophenyl)amino]-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one

LBG

LBG
Name:	methyl 3-chloro-5-[(4,6-difluoro[1,1'-biphenyl]-3-yl)sulfamoyl]-4-hydroxybenzoate
Formula:	C20 H14 Cl F2 N O5 S
SMILES:	c1(Cl)c(O)c(cc(c1)C(OC)=O)S(Nc2cc(c(cc2F)F)c3ccccc3)(=O)=O
InChi:	InChI=1S/C20H14ClF2NO5S/c1-29-20(26)12-7-14(21)19(25)18(8-12)30(27,28)24-17-9-13(15(22)10-16(17)23)11-5-3-2-4-6-11/h2-10,24-25H,1H3
Definition date:	2019-02-18
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	methyl 3-chloro-5-[(4,6-difluoro[1,1'-biphenyl]-3-yl)sulfamoyl]-4-hydroxybenzoate

M3Q

M3Q
Name:	[(quinolin-8-yl)methyl]phosphonic acid
Formula:	C10 H10 N O3 P
SMILES:	C(c1cccc2cccnc12)P(O)(=O)O
InChi:	InChI=1S/C10H10NO3P/c12-15(13,14)7-9-4-1-3-8-5-2-6-11-10(8)9/h1-6H,7H2,(H2,12,13,14)
Definition date:	2018-04-17
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	[(quinolin-8-yl)methyl]phosphonic acid

VKE

VKE
Name:	[(6-oxo-2H,6H-[1,3]dioxolo[4,5-g][1]benzopyran-8-yl)methyl]phosphonic acid
Formula:	C11 H9 O7 P
SMILES:	C(P(=O)(O)O)C1=CC(=O)Oc2c1cc3c(c2)OCO3
InChi:	InChI=1S/C11H9O7P/c12-11-1-6(4-19(13,14)15)7-2-9-10(17-5-16-9)3-8(7)18-11/h1-3H,4-5H2,(H2,13,14,15)
Definition date:	2018-04-17
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	[(6-oxo-2H,6H-[1,3]dioxolo[4,5-g][1]benzopyran-8-yl)methyl]phosphonic acid

B1U

B1U
Name:	5'-O-[(2-nitrobenzene-1-carbonyl)sulfamoyl]adenosine
Formula:	C17 H17 N7 O9 S
SMILES:	[O-][N+](c1c(cccc1)C(NS(OCC2OC(C(C2O)O)n3cnc4c3ncnc4N)(=O)=O)=O)=O
InChi:	InChI=1S/C17H17N7O9S/c18-14-11-15(20-6-19-14)23(7-21-11)17-13(26)12(25)10(33-17)5-32-34(30,31)22-16(27)8-3-1-2-4-9(8)24(28)29/h1-4,6-7,10,12-13,17,25-26H,5H2,(H,22,27)(H2,18,19,20)/t10-,12-,13-,17-/m1/s1
Definition date:	2019-01-08
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	5'-O-[(2-nitrobenzene-1-carbonyl)sulfamoyl]adenosine

B1X

B1X
Name:	5'-O-[(3-cyanobenzene-1-carbonyl)sulfamoyl]adenosine
Formula:	C18 H17 N7 O7 S
SMILES:	c21n(cnc1c(ncn2)N)C4OC(COS(NC(c3cc(C#N)ccc3)=O)(=O)=O)C(C4O)O
InChi:	InChI=1S/C18H17N7O7S/c19-5-9-2-1-3-10(4-9)17(28)24-33(29,30)31-6-11-13(26)14(27)18(32-11)25-8-23-12-15(20)21-7-22-16(12)25/h1-4,7-8,11,13-14,18,26-27H,6H2,(H,24,28)(H2,20,21,22)/t11-,13-,14-,18-/m1/s1
Definition date:	2019-01-08
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	5'-O-[(3-cyanobenzene-1-carbonyl)sulfamoyl]adenosine

B4O

B4O
Name:	6-cyclohexyl-4-methyl-1-oxidanyl-pyridin-2-one
Formula:	C12 H17 N O2
SMILES:	CC1=CC(=O)N(O)C(=C1)C2CCCCC2
InChi:	InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3
Definition date:	2019-01-11
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	6-cyclohexyl-4-methyl-1-oxidanyl-pyridin-2-one

TWB

TWB
Name:	[(6,7-dimethyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
Formula:	C12 H13 O5 P
SMILES:	Cc1c(cc2c(c1)OC(C=C2CP(O)(O)=O)=O)C
InChi:	InChI=1S/C12H13O5P/c1-7-3-10-9(6-18(14,15)16)5-12(13)17-11(10)4-8(7)2/h3-5H,6H2,1-2H3,(H2,14,15,16)
Definition date:	2018-04-17
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	[(6,7-dimethyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid

C0X

C0X
Name:	(2S)-3-dimethoxyphosphoryloxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid
Formula:	C20 H35 O7 P
SMILES:	CO[P](=O)(OC)OC[CH](OCC=C(C)CCC=C(C)CCC=C(C)C)C(O)=O
InChi:	InChI=1S/C20H35O7P/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-26-19(20(21)22)15-27-28(23,24-5)25-6/h9,11,13,19H,7-8,10,12,14-15H2,1-6H3,(H,21,22)/b17-11+,18-13+/t19-/m0/s1
Definition date:	2019-04-04
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	(2~{S})-3-dimethoxyphosphoryloxy-2-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid

P9T

P9T
Name:	[(5,7-difluoro-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
Formula:	C10 H7 F2 O5 P
SMILES:	C2(=O)C=C(CP(=O)(O)O)c1c(cc(cc1F)F)O2
InChi:	InChI=1S/C10H7F2O5P/c11-6-2-7(12)10-5(4-18(14,15)16)1-9(13)17-8(10)3-6/h1-3H,4H2,(H2,14,15,16)
Definition date:	2018-04-17
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	[(5,7-difluoro-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid

MJ7

MJ7
Name:	5'-S-(4-{[(4'-chloro[1,1'-biphenyl]-3-yl)methyl]amino}butyl)-5'-thioadenosine
Formula:	C27 H31 Cl N6 O3 S
SMILES:	C1(OC(C(C1O)O)n3c2ncnc(c2nc3)N)CSCCCCNCc5cc(c4ccc(cc4)Cl)ccc5
InChi:	InChI=1S/C27H31ClN6O3S/c28-20-8-6-18(7-9-20)19-5-3-4-17(12-19)13-30-10-1-2-11-38-14-21-23(35)24(36)27(37-21)34-16-33-22-25(29)31-15-32-26(22)34/h3-9,12,15-16,21,23-24,27,30,35-36H,1-2,10-11,13-14H2,(H2,29,31,32)/t21-,23-,24-,27-/m1/s1
Definition date:	2019-04-04
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	5'-S-(4-{[(4'-chloro[1,1'-biphenyl]-3-yl)methyl]amino}butyl)-5'-thioadenosine

T6Z

T6Z
Name:	[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
Formula:	C11 H12 N O4 P
SMILES:	CN2C(C=C(CP(O)(=O)O)c1ccccc12)=O
InChi:	InChI=1S/C11H12NO4P/c1-12-10-5-3-2-4-9(10)8(6-11(12)13)7-17(14,15)16/h2-6H,7H2,1H3,(H2,14,15,16)
Definition date:	2018-04-17
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid

XJE

XJE
Name:	[(5-methoxy-7-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
Formula:	C12 H13 O6 P
SMILES:	COc1c2c(cc(c1)C)OC(=O)C=C2CP(O)(=O)O
InChi:	InChI=1S/C12H13O6P/c1-7-3-9(17-2)12-8(6-19(14,15)16)5-11(13)18-10(12)4-7/h3-5H,6H2,1-2H3,(H2,14,15,16)
Definition date:	2018-04-17
Last modified:	2019-04-12
Release date:	2019-04-17
Identifier:	[(5-methoxy-7-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid

FJM

FJM
Name:	(5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(8-phenyloctyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide (non-preferred name)
Formula:	C36 H62 N2 O10
SMILES:	C1(O)C(OC(C(C1O)O)OCC(C(C(CCCC(=O)NCCCCCCCCc2ccccc2)O)O)NC(=O)CCCCCCC)CO
InChi:	InChI=1S/C36H62N2O10/c1-2-3-4-7-14-21-31(42)38-27(25-47-36-35(46)34(45)33(44)29(24-39)48-36)32(43)28(40)20-16-22-30(41)37-23-15-9-6-5-8-11-17-26-18-12-10-13-19-26/h10,12-13,18-19,27-29,32-36,39-40,43-46H,2-9,11,14-17,20-25H2,1H3,(H,37,41)(H,38,42)/t27-,28+,29+,32-,33-,34-,35+,36-/m0/s1
Definition date:	2018-04-05
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	(5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(8-phenyloctyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide (non-preferred name)

FO4

FO4
Name:	sphingomyelin
Formula:	C47 H94 N2 O6 P
SMILES:	CCCCCCCCCCCCCC=C[CH](O)[CH](CO[P]([OH-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC
InChi:	InChI=1S/C47H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h20-21,38,40,45-46,50,52H,6-19,22-37,39,41-44H2,1-5H3/q-1/p+1/b21-20-,40-38+/t45-,46+/m0/s1
Definition date:	2018-04-10
Last modified:	2019-04-05
Release date:	2019-04-10

GQB

GQB
Name:	~{N}-[(2-azanyl-3~{H}-1,3-benzothiazol-6-yl)methyl]-1~{H}-indole-2-carboxamide
Formula:	C17 H16 N4 O S
SMILES:	NC1=[SH]c2cc(CNC(=O)c3[nH]c4ccccc4c3)ccc2N1
InChi:	InChI=1S/C17H16N4OS/c18-17-21-13-6-5-10(7-15(13)23-17)9-19-16(22)14-8-11-3-1-2-4-12(11)20-14/h1-8,20-21,23H,9,18H2,(H,19,22)
Definition date:	2018-10-03
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	~{N}-[(2-azanyl-3~{H}-1,3-benzothiazol-6-yl)methyl]-1~{H}-indole-2-carboxamide

GRV

GRV
Name:	2-methyl-~{N}-(2-methylpropyl)imidazo[1,2-a]pyridine-3-carboxamide
Formula:	C13 H17 N3 O
SMILES:	CC(C)CNC(=O)c1n2ccccc2nc1C
InChi:	InChI=1S/C13H17N3O/c1-9(2)8-14-13(17)12-10(3)15-11-6-4-5-7-16(11)12/h4-7,9H,8H2,1-3H3,(H,14,17)
Definition date:	2018-06-01
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	2-methyl-~{N}-(2-methylpropyl)imidazo[1,2-a]pyridine-3-carboxamide

GT7

GT7
Name:	2-cyano-~{N}-cyclohexyl-ethanamide
Formula:	C9 H14 N2 O
SMILES:	O=C(CC#N)NC1CCCCC1
InChi:	InChI=1S/C9H14N2O/c10-7-6-9(12)11-8-4-2-1-3-5-8/h8H,1-6H2,(H,11,12)
Definition date:	2018-06-01
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	2-cyano-~{N}-cyclohexyl-ethanamide

GTJ

GTJ
Name:	~{N}-(1-propylbenzimidazol-2-yl)propanamide
Formula:	C13 H17 N3 O
SMILES:	CCCn1c(NC(=O)CC)nc2ccccc12
InChi:	InChI=1S/C13H17N3O/c1-3-9-16-11-8-6-5-7-10(11)14-13(16)15-12(17)4-2/h5-8H,3-4,9H2,1-2H3,(H,14,15,17)
Definition date:	2018-06-01
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	~{N}-(1-propylbenzimidazol-2-yl)propanamide

GUG

GUG
Name:	~{N}-propan-2-ylquinoline-2-carboxamide
Formula:	C13 H14 N2 O
SMILES:	CC(C)NC(=O)c1ccc2ccccc2n1
InChi:	InChI=1S/C13H14N2O/c1-9(2)14-13(16)12-8-7-10-5-3-4-6-11(10)15-12/h3-9H,1-2H3,(H,14,16)
Definition date:	2018-06-01
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	~{N}-propan-2-ylquinoline-2-carboxamide

GUV

GUV
Name:	1-methyl-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea
Formula:	C13 H14 N4 O
SMILES:	CNC(=O)Nc1cccc(c1)c2ccnc(C)n2
InChi:	InChI=1S/C13H14N4O/c1-9-15-7-6-12(16-9)10-4-3-5-11(8-10)17-13(18)14-2/h3-8H,1-2H3,(H2,14,17,18)
Definition date:	2018-06-01
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	1-methyl-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea

GV4

GV4
Name:	2-cyano-~{N}-(1,3,5-trimethylpyrazol-4-yl)ethanamide
Formula:	C9 H12 N4 O
SMILES:	Cn1nc(C)c(NC(=O)CC#N)c1C
InChi:	InChI=1S/C9H12N4O/c1-6-9(7(2)13(3)12-6)11-8(14)4-5-10/h4H2,1-3H3,(H,11,14)
Definition date:	2018-06-01
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	2-cyano-~{N}-(1,3,5-trimethylpyrazol-4-yl)ethanamide

GVV

GVV
Name:	~{N}-(4-methyl-2-oxidanyl-phenyl)propanamide
Formula:	C10 H13 N O2
SMILES:	CCC(=O)Nc1ccc(C)cc1O
InChi:	InChI=1S/C10H13NO2/c1-3-10(13)11-8-5-4-7(2)6-9(8)12/h4-6,12H,3H2,1-2H3,(H,11,13)
Definition date:	2018-06-01
Last modified:	2019-04-05
Release date:	2019-04-10
Identifier:	~{N}-(4-methyl-2-oxidanyl-phenyl)propanamide

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