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PDB Info pages Status search Chemie search: 7222 results BIRD

9B5

9B5
Name:	(2~{S},4~{R})-1-[(2~{S})-2-acetamidopropanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Formula:	C21 H26 N4 O4 S
SMILES:	C[CH](NC(C)=O)C(=O)N1C[CH](O)C[CH]1C(=O)NCc2ccc(cc2)c3scnc3C
InChi:	InChI=1S/C21H26N4O4S/c1-12-19(30-11-23-12)16-6-4-15(5-7-16)9-22-20(28)18-8-17(27)10-25(18)21(29)13(2)24-14(3)26/h4-7,11,13,17-18,27H,8-10H2,1-3H3,(H,22,28)(H,24,26)/t13-,17+,18-/m0/s1
Definition date:	2017-05-05
Last modified:	2017-09-15
Release date:	2017-09-20
Identifier:	(2~{S},4~{R})-1-[(2~{S})-2-acetamidopropanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide

9D2

9D2
Name:	2-ethyl-2-(hydroxymethyl)propane-1,3-diol
Formula:	C6 H14 O3
SMILES:	CCC(CO)(CO)CO
InChi:	InChI=1S/C6H14O3/c1-2-6(3-7,4-8)5-9/h7-9H,2-5H2,1H3
Definition date:	2017-05-09
Last modified:	2017-09-15
Release date:	2017-09-20
Identifier:	2-ethyl-2-(hydroxymethyl)propane-1,3-diol

9NQ

9NQ
Name:	Leniolisib
Formula:	C21 H25 F3 N6 O2
SMILES:	CCC(=O)N1CC[CH](C1)Nc2ncnc3CCN(Cc23)c4cnc(OC)c(c4)C(F)(F)F
InChi:	InChI=1S/C21H25F3N6O2/c1-3-18(31)30-6-4-13(10-30)28-19-15-11-29(7-5-17(15)26-12-27-19)14-8-16(21(22,23)24)20(32-2)25-9-14/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,26,27,28)/t13-/m0/s1
Definition date:	2017-06-12
Last modified:	2017-09-15
Release date:	2017-09-20
Identifier:	1-[(3~{S})-3-[[6-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]propan-1-one

78S

78S
Name:	(2R)-3-dimethoxyphosphoryloxy-2-[(2Z,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-/m1/s1
Definition date:	2016-09-23
Last modified:	2017-09-15
Release date:	2017-09-20
Identifier:	(2~{R})-3-dimethoxyphosphoryloxy-2-[(2~{Z},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid

7B5

7B5
Name:	methyl (2R)-3-dimethoxyphosphoryloxy-2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoate
Formula:	C21 H37 O7 P
SMILES:	COC(=O)[CH](CO[P](=O)(OC)OC)OCC=C(C)CCC=C(C)CCC=C(C)C
InChi:	InChI=1S/C21H37O7P/c1-17(2)10-8-11-18(3)12-9-13-19(4)14-15-27-20(21(22)24-5)16-28-29(23,25-6)26-7/h10,12,14,20H,8-9,11,13,15-16H2,1-7H3/b18-12+,19-14-/t20-/m1/s1
Definition date:	2016-09-28
Last modified:	2017-09-15
Release date:	2017-09-20
Identifier:	methyl (2~{R})-3-dimethoxyphosphoryloxy-2-[(2~{Z},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoate

GF5

GF5
Name:	(2S)-2-azanyl-5-[[(2R)-3-(2-fluorosulfonylethylsulfanyl)-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid
Formula:	C12 H20 F N3 O8 S2
SMILES:	N[CH](CCC(=O)N[CH](CSCC[S](F)(=O)=O)C(=O)NCC(O)=O)C(O)=O
InChi:	InChI=1S/C12H20FN3O8S2/c13-26(23,24)4-3-25-6-8(11(20)15-5-10(18)19)16-9(17)2-1-7(14)12(21)22/h7-8H,1-6,14H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1
Definition date:	2017-08-01
Last modified:	2017-09-08
Release date:	2017-09-13
Identifier:	(2~{S})-2-azanyl-5-[[(2~{R})-3-(2-fluorosulfonylethylsulfanyl)-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

BUU

BUU
Name:	(2~{S})-2-azanyl-3-[3-[(2-nitrophenyl)methoxy]-4-oxidanyl-phenyl]propanoic acid
Formula:	C16 H16 N2 O6
SMILES:	N[CH](Cc1ccc(O)c(OCc2ccccc2[N+]([O-])=O)c1)C(O)=O
InChi:	InChI=1S/C16H16N2O6/c17-12(16(20)21)7-10-5-6-14(19)15(8-10)24-9-11-3-1-2-4-13(11)18(22)23/h1-6,8,12,19H,7,9,17H2,(H,20,21)/t12-/m0/s1
Definition date:	2016-06-04
Last modified:	2017-09-08
Release date:	2017-09-13
Identifier:	(2~{S})-2-azanyl-3-[3-[(2-nitrophenyl)methoxy]-4-oxidanyl-phenyl]propanoic acid

9O2

9O2
Name:	~{N}-[3-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]propanamide
Formula:	C25 H25 N5 O
SMILES:	CCC(=O)Nc1cccc(c1)c2nc(NCCc3ccccc3)c4ccc(N)cc4n2
InChi:	InChI=1S/C25H25N5O/c1-2-23(31)28-20-10-6-9-18(15-20)24-29-22-16-19(26)11-12-21(22)25(30-24)27-14-13-17-7-4-3-5-8-17/h3-12,15-16H,2,13-14,26H2,1H3,(H,28,31)(H,27,29,30)
Definition date:	2017-06-15
Last modified:	2017-09-01
Release date:	2017-09-06
Identifier:	~{N}-[3-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]propanamide

9YQ

9YQ
Name:	4-(propanoylamino)-~{N}-[4-[(5,8,11-trimethyl-6-oxidanylidene-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]benzamide
Formula:	C30 H29 N7 O3
SMILES:	CCC(=O)Nc1ccc(cc1)C(=O)Nc2ccc(Nc3ncc4N(C)C(=O)c5cc(C)ccc5N(C)c4n3)cc2
InChi:	InChI=1S/C30H29N7O3/c1-5-26(38)32-20-9-7-19(8-10-20)28(39)33-21-11-13-22(14-12-21)34-30-31-17-25-27(35-30)36(3)24-15-6-18(2)16-23(24)29(40)37(25)4/h6-17H,5H2,1-4H3,(H,32,38)(H,33,39)(H,31,34,35)
Definition date:	2017-08-03
Last modified:	2017-09-01
Release date:	2017-09-06
Identifier:	4-(propanoylamino)-~{N}-[4-[(5,8,11-trimethyl-6-oxidanylidene-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]benzamide

9ZS

9ZS
Name:	N-[2-(2,6-dichlorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]cyclopropanecarboxamide
Formula:	C16 H12 Cl2 N4 O
SMILES:	c1(c(cccc1Cl)Cl)c4nc3c(ccnc3NC(C2CC2)=O)n4
InChi:	InChI=1S/C16H12Cl2N4O/c17-9-2-1-3-10(18)12(9)14-20-11-6-7-19-15(13(11)21-14)22-16(23)8-4-5-8/h1-3,6-8H,4-5H2,(H,20,21)(H,19,22,23)
Definition date:	2017-06-29
Last modified:	2017-09-01
Release date:	2017-09-06
Identifier:	N-[2-(2,6-dichlorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]cyclopropanecarboxamide

AWQ

AWQ
Name:	3-[4-(2-hydroxy-2-oxoethyl)-2,5-dimethyl-1~{H}-pyrrol-3-yl]propanoic acid
Formula:	C11 H15 N O4
SMILES:	Cc1[nH]c(C)c(CC(O)=O)c1CCC(O)=O
InChi:	InChI=1S/C11H15NO4/c1-6-8(3-4-10(13)14)9(5-11(15)16)7(2)12-6/h12H,3-5H2,1-2H3,(H,13,14)(H,15,16)
Definition date:	2017-08-29
Last modified:	2017-09-01
Release date:	2017-09-06
Identifier:	3-[4-(2-hydroxy-2-oxoethyl)-2,5-dimethyl-1~{H}-pyrrol-3-yl]propanoic acid

OKG

OKG
Name:	4-peroxy-4-oxobutanoic acid
Formula:	C4 H5 O5
SMILES:	OC(=O)CCC(=O)O[O-]
InChi:	InChI=1S/C4H6O5/c5-3(6)1-2-4(7)9-8/h8H,1-2H2,(H,5,6)/p-1
Definition date:	2017-08-09
Last modified:	2017-09-01
Release date:	2017-09-06
Identifier:	2-(3-carboxypropanoyl)dioxidan-1-ide

81C

81C
Name:	N-[5-[[5-chloranyl-4-[(2-propan-2-ylsulfonylphenyl)amino]pyrimidin-2-yl]amino]-2-(4-ethylpiperazin-1-yl)-4-methoxy-phenyl]prop-2-enamide
Formula:	C29 H36 Cl N7 O4 S
SMILES:	CCN1CCN(CC1)c2cc(OC)c(Nc3ncc(Cl)c(Nc4ccccc4[S](=O)(=O)C(C)C)n3)cc2NC(=O)C=C
InChi:	InChI=1S/C29H36ClN7O4S/c1-6-27(38)32-22-16-23(25(41-5)17-24(22)37-14-12-36(7-2)13-15-37)34-29-31-18-20(30)28(35-29)33-21-10-8-9-11-26(21)42(39,40)19(3)4/h6,8-11,16-19H,1,7,12-15H2,2-5H3,(H,32,38)(H2,31,33,34,35)
Definition date:	2017-03-15
Last modified:	2017-09-01
Release date:	2017-09-06
Identifier:	~{N}-[5-[[5-chloranyl-4-[(2-propan-2-ylsulfonylphenyl)amino]pyrimidin-2-yl]amino]-2-(4-ethylpiperazin-1-yl)-4-methoxy-phenyl]prop-2-enamide

8X7

8X7
Name:	1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
Formula:	C27 H32 N8 O2
SMILES:	CN5CCN(c1ccc(cc1)Nc2nc3c(cn2)C(=O)N(CC=C)N3c4nc(C(C)(C)O)ccc4)CC5
InChi:	InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)
Definition date:	2017-03-17
Last modified:	2017-08-18
Release date:	2017-08-23
Identifier:	1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one

8ZG

8ZG
Name:	1-{4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl}propan-1-one
Formula:	C21 H20 Cl F N4 O
SMILES:	c3(c1ccccc1F)c(Cl)cc4c(N2CCN(CC2)C(=O)CC)ncnc4c3
InChi:	InChI=1S/C21H20ClFN4O/c1-2-20(28)26-7-9-27(10-8-26)21-16-11-17(22)15(12-19(16)24-13-25-21)14-5-3-4-6-18(14)23/h3-6,11-13H,2,7-10H2,1H3
Definition date:	2017-03-22
Last modified:	2017-08-18
Release date:	2017-08-23
Identifier:	1-{4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl}propan-1-one

91D

91D
Name:	N~3~-[6-chloro-7-(2-fluorophenyl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethyl-beta-alaninamide
Formula:	C26 H30 Cl F N6 O2
SMILES:	c4c1c(nc(NCCC(=O)N(C)C)nc1N2CCN(CC2)C(=O)CC)cc(c3c(F)cccc3)c4Cl
InChi:	InChI=1S/C26H30ClFN6O2/c1-4-23(35)33-11-13-34(14-12-33)25-19-15-20(27)18(17-7-5-6-8-21(17)28)16-22(19)30-26(31-25)29-10-9-24(36)32(2)3/h5-8,15-16H,4,9-14H2,1-3H3,(H,29,30,31)
Definition date:	2017-03-27
Last modified:	2017-08-18
Release date:	2017-08-23
Identifier:	N~3~-[6-chloro-7-(2-fluorophenyl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethyl-beta-alaninamide

91G

91G
Name:	N~3~-[6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethyl-beta-alaninamide
Formula:	C30 H33 Cl N6 O3
SMILES:	N1(CCN(CC1)C(CC)=O)c5c2c(cc(c(Cl)c2)c3cc(O)cc4c3cccc4)nc(NCCC(=O)N(C)C)n5
InChi:	InChI=1S/C30H33ClN6O3/c1-4-27(39)36-11-13-37(14-12-36)29-24-17-25(31)23(22-16-20(38)15-19-7-5-6-8-21(19)22)18-26(24)33-30(34-29)32-10-9-28(40)35(2)3/h5-8,15-18,38H,4,9-14H2,1-3H3,(H,32,33,34)
Definition date:	2017-03-27
Last modified:	2017-08-18
Release date:	2017-08-23
Identifier:	N~3~-[6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethyl-beta-alaninamide

9J1

9J1
Name:	N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylpropanamide
Formula:	C28 H26 N4 O5
SMILES:	N1(C=CC(NC1=O)=O)CCOc2c(cccc2)Oc3cc(N(C(=O)CC)C)c4c(c3C)cc(cc4)C#N
InChi:	InChI=1S/C28H26N4O5/c1-4-27(34)31(3)22-16-25(18(2)21-15-19(17-29)9-10-20(21)22)37-24-8-6-5-7-23(24)36-14-13-32-12-11-26(33)30-28(32)35/h5-12,15-16H,4,13-14H2,1-3H3,(H,30,33,35)
Definition date:	2017-05-12
Last modified:	2017-08-18
Release date:	2017-08-23
Identifier:	N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylpropanamide

B8P

B8P
Name:	3-{3-[(pyridin-2-yl)methoxy]quinoxalin-2-yl}propanoic acid
Formula:	C17 H15 N3 O3
SMILES:	c21ccccc1nc(CCC(=O)O)c(n2)OCc3ccccn3
InChi:	InChI=1S/C17H15N3O3/c21-16(22)9-8-15-17(23-11-12-5-3-4-10-18-12)20-14-7-2-1-6-13(14)19-15/h1-7,10H,8-9,11H2,(H,21,22)
Definition date:	2017-08-07
Last modified:	2017-08-18
Release date:	2017-08-23
Identifier:	3-{3-[(pyridin-2-yl)methoxy]quinoxalin-2-yl}propanoic acid

8VS

8VS
Name:	4-carbamoyl-N-[(2R)-2-cyclohexyl-2-phenylacetyl]-L-phenylalanyl-3-bromo-N-methyl-L-phenylalaninamide
Formula:	C34 H39 Br N4 O4
SMILES:	N(C(C(c1ccccc1)C2CCCCC2)=O)C(C(=O)NC(C(=O)NC)Cc3cc(ccc3)Br)Cc4ccc(cc4)C(=O)N
InChi:	InChI=1S/C34H39BrN4O4/c1-37-32(41)28(21-23-9-8-14-27(35)19-23)38-33(42)29(20-22-15-17-26(18-16-22)31(36)40)39-34(43)30(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2,4-5,8-11,14-19,25,28-30H,3,6-7,12-13,20-21H2,1H3,(H2,36,40)(H,37,41)(H,38,42)(H,39,43)/t28-,29-,30-/m0/s1
Definition date:	2017-03-07
Last modified:	2017-08-11
Release date:	2017-08-16
Identifier:	4-carbamoyl-N-[(2R)-2-cyclohexyl-2-phenylacetyl]-L-phenylalanyl-3-bromo-N-methyl-L-phenylalaninamide

K87

K87
Name:	3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]oxy-N-(2,6-dimethylphenyl)propanamide
Formula:	C36 H38 N6 O6 S
SMILES:	COc1ccccc1Oc2c(N[S](=O)(=O)c3ccc(cc3)C(C)(C)C)nc(nc2OCCC(=O)Nc4c(C)cccc4C)c5ncccn5
InChi:	InChI=1S/C36H38N6O6S/c1-23-11-9-12-24(2)30(23)39-29(43)19-22-47-35-31(48-28-14-8-7-13-27(28)46-6)32(40-34(41-35)33-37-20-10-21-38-33)42-49(44,45)26-17-15-25(16-18-26)36(3,4)5/h7-18,20-21H,19,22H2,1-6H3,(H,39,43)(H,40,41,42)
Definition date:	2017-03-09
Last modified:	2017-08-11
Release date:	2017-08-16
Identifier:	3-[6-[(4-~{tert}-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]oxy-~{N}-(2,6-dimethylphenyl)propanamide

79F

79F
Name:	(2~{S})-4-methyl-2-[[(2~{S})-3-oxidanyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]propanoyl]amino]pentanoic acid
Formula:	C18 H28 N3 O8 P
SMILES:	CC(C)C[CH](NC(=O)[CH](CO)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O
InChi:	InChI=1S/C18H28N3O8P/c1-12(2)8-14(17(24)25)20-16(23)15(9-22)21-30(27,28)11-19-18(26)29-10-13-6-4-3-5-7-13/h3-7,12,14-15,22H,8-11H2,1-2H3,(H,19,26)(H,20,23)(H,24,25)(H2,21,27,28)/t14-,15-/m0/s1
Definition date:	2016-09-16
Last modified:	2017-08-11
Release date:	2017-08-16
Identifier:	(2~{S})-4-methyl-2-[[(2~{S})-3-oxidanyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]propanoyl]amino]pentanoic acid

7K0

7K0
Name:	(2~{S})-2-[[(2~{S})-3-azanyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]propanoyl]amino]-4-methyl-pentanoic acid
Formula:	C18 H29 N4 O7 P
SMILES:	CC(C)C[CH](NC(=O)[CH](CN)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O
InChi:	InChI=1S/C18H29N4O7P/c1-12(2)8-14(17(24)25)21-16(23)15(9-19)22-30(27,28)11-20-18(26)29-10-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11,19H2,1-2H3,(H,20,26)(H,21,23)(H,24,25)(H2,22,27,28)/t14-,15-/m0/s1
Definition date:	2016-11-03
Last modified:	2017-08-11
Release date:	2017-08-16
Identifier:	(2~{S})-2-[[(2~{S})-3-azanyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]propanoyl]amino]-4-methyl-pentanoic acid

7A2

7A2
Name:	3-C-carboxy-2-deoxy-L-threo-pentaric acid
Formula:	C6 H8 O8
SMILES:	C(CC(C(O)C(O)=O)(C(=O)O)O)(=O)O
InChi:	InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/t3-,6-/m0/s1
Definition date:	2016-09-20
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	3-C-carboxy-2-deoxy-L-threo-pentaric acid

7A3

7A3
Name:	3-C-carboxy-2-deoxy-D-erythro-pentaric acid
Formula:	C6 H8 O8
SMILES:	OC(CC(=O)O)(C(C(O)=O)O)C(O)=O
InChi:	InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/t3-,6+/m1/s1
Definition date:	2016-09-20
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	3-C-carboxy-2-deoxy-D-erythro-pentaric acid

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