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PDB Info pages Status search Chemie search: 7241 results BIRD

8VU

8VU
Name:	(R)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-(tert-butoxymethyl)piperazine-2-one
Formula:	C19 H26 F3 N3 O3
SMILES:	C(CC(Cc1c(cc(c(c1)F)F)F)N)(N2C(COC(C)(C)C)C(NCC2)=O)=O
InChi:	InChI=1S/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/t12-,16-/m1/s1
Definition date:	2017-10-10
Last modified:	2019-03-15
Release date:	2019-03-20
Identifier:	(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(tert-butoxymethyl)piperazin-2-one

E8W

E8W
Name:	2-[methoxy(methyl)phosphoryl]oxypropane
Formula:	C5 H13 O3 P
SMILES:	CO[P](C)(=O)OC(C)C
InChi:	InChI=1S/C5H13O3P/c1-5(2)8-9(4,6)7-3/h5H,1-4H3/t9-/m0/s1
Definition date:	2018-03-05
Last modified:	2019-03-15
Release date:	2019-03-20
Identifier:	2-[methoxy(methyl)phosphoryl]oxypropane

G4K

G4K
Name:	Borussertib
Formula:	C36 H34 N6 O3
SMILES:	CCC(=O)Nc1ccc2NC(=O)N(C3CCN(CC3)Cc4ccc(cc4)c5nc6C=CNC(=O)c6cc5c7ccccc7)c2c1
InChi:	InChI=1S/C36H34N6O3/c1-2-33(43)38-26-12-13-31-32(20-26)42(36(45)40-31)27-15-18-41(19-16-27)22-23-8-10-25(11-9-23)34-28(24-6-4-3-5-7-24)21-29-30(39-34)14-17-37-35(29)44/h3-14,17,20-21,27H,2,15-16,18-19,22H2,1H3,(H,37,44)(H,38,43)(H,40,45)
Definition date:	2018-08-28
Last modified:	2019-03-15
Release date:	2019-03-20
Identifier:	~{N}-[2-oxidanylidene-3-[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-1~{H}-benzimidazol-5-yl]propanamide

8OL

8OL
Name:	(S)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-(tert-butoxymethyl)piperazin-2-one
Formula:	C19 H26 F3 N3 O3
SMILES:	C(CC(Cc1c(cc(c(c1)F)F)F)N)(=O)N2C(C(=O)NCC2)COC(C)(C)C
InChi:	InChI=1S/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/t12-,16+/m1/s1
Definition date:	2017-08-22
Last modified:	2019-03-15
Release date:	2019-03-20
Identifier:	(3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(tert-butoxymethyl)piperazin-2-one

H2E

H2E
Name:	2-morpholin-4-yl-6-[7-[(2~{R})-1-morpholin-4-ylpropan-2-yl]oxy-9~{H}-thioxanthen-4-yl]pyran-4-one
Formula:	C29 H32 N2 O5 S
SMILES:	C[CH](CN1CCOCC1)Oc2ccc3Sc4c(Cc3c2)cccc4C5=CC(=O)C=C(O5)N6CCOCC6
InChi:	InChI=1S/C29H32N2O5S/c1-20(19-30-7-11-33-12-8-30)35-24-5-6-27-22(16-24)15-21-3-2-4-25(29(21)37-27)26-17-23(32)18-28(36-26)31-9-13-34-14-10-31/h2-6,16-18,20H,7-15,19H2,1H3/t20-/m1/s1
Definition date:	2018-11-08
Last modified:	2019-03-15
Release date:	2019-03-20
Identifier:	2-morpholin-4-yl-6-[7-[(2~{R})-1-morpholin-4-ylpropan-2-yl]oxy-9~{H}-thioxanthen-4-yl]pyran-4-one

L8A

L8A
Name:	1-(4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl}piperazin-1-yl)ethan-1-one
Formula:	C26 H26 F7 N3 O5 S
SMILES:	c1c(C(C(F)(F)F)(C(F)(F)F)O)ccc(c1)C3(CN(C(=O)N2CCN(C(=O)C)CC2)CC3)S(c4ccc(F)cc4)(=O)=O
InChi:	InChI=1S/C26H26F7N3O5S/c1-17(37)34-12-14-35(15-13-34)22(38)36-11-10-23(16-36,42(40,41)21-8-6-20(27)7-9-21)18-2-4-19(5-3-18)24(39,25(28,29)30)26(31,32)33/h2-9,39H,10-16H2,1H3/t23-/m0/s1
Definition date:	2019-02-12
Last modified:	2019-03-08
Release date:	2019-03-13
Identifier:	1-(4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl}piperazin-1-yl)ethan-1-one

CG5

CG5
Name:	(9~{R},10~{R},11~{S})-~{N}-[4-[3-(4-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]pyridin-2-yl]-4-(4-methoxyphenyl)-10,11-bis(oxidanyl)-1,7-diazatricyclo[7.3.0.0^{3,7}]dodeca-3,5-diene-6-carboxamide
Formula:	C35 H34 F N5 O5
SMILES:	COc1ccc(cc1)c2cc(n3C[CH]4[CH](O)[CH](O)CN4Cc23)C(=O)Nc5cc(ccn5)c6c(onc6c7ccc(F)cc7)C(C)C
InChi:	InChI=1S/C35H34FN5O5/c1-19(2)34-31(32(39-46-34)21-4-8-23(36)9-5-21)22-12-13-37-30(14-22)38-35(44)26-15-25(20-6-10-24(45-3)11-7-20)27-16-40-18-29(42)33(43)28(40)17-41(26)27/h4-15,19,28-29,33,42-43H,16-18H2,1-3H3,(H,37,38,44)/t28-,29+,33-/m1/s1
Definition date:	2017-11-25
Last modified:	2019-03-08
Release date:	2019-03-13
Identifier:	(9~{R},10~{R},11~{S})-~{N}-[4-[3-(4-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]pyridin-2-yl]-4-(4-methoxyphenyl)-10,11-bis(oxidanyl)-1,7-diazatricyclo[7.3.0.0^{3,7}]dodeca-3,5-diene-6-carboxamide

C9Z

C9Z
Name:	(9~{S},10~{S},11~{R})-~{N}-[4-[3-(4-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]pyridin-2-yl]-4-(4-methoxyphenyl)-10,11-bis(oxidanyl)-1,7-diazatricyclo[7.3.0.0^{3,7}]dodeca-3,5-diene-6-carboxamide
Formula:	C35 H34 F N5 O5
SMILES:	COc1ccc(cc1)c2cc(n3C[CH]4[CH](O)[CH](O)CN4Cc23)C(=O)Nc5cc(ccn5)c6c(onc6c7ccc(F)cc7)C(C)C
InChi:	InChI=1S/C35H34FN5O5/c1-19(2)34-31(32(39-46-34)21-4-8-23(36)9-5-21)22-12-13-37-30(14-22)38-35(44)26-15-25(20-6-10-24(45-3)11-7-20)27-16-40-18-29(42)33(43)28(40)17-41(26)27/h4-15,19,28-29,33,42-43H,16-18H2,1-3H3,(H,37,38,44)/t28-,29+,33-/m0/s1
Definition date:	2017-11-23
Last modified:	2019-03-08
Release date:	2019-03-13
Identifier:	(9~{S},10~{S},11~{R})-~{N}-[4-[3-(4-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]pyridin-2-yl]-4-(4-methoxyphenyl)-10,11-bis(oxidanyl)-1,7-diazatricyclo[7.3.0.0^{3,7}]dodeca-3,5-diene-6-carboxamide

9KF

9KF
Name:	ethyl (2S)-2-[3-(benzenecarbonyl)phenyl]propanoate
Formula:	C18 H18 O3
SMILES:	CCOC(=O)C(C)c1cccc(c1)C(=O)c2ccccc2
InChi:	InChI=1S/C18H18O3/c1-3-21-18(20)13(2)15-10-7-11-16(12-15)17(19)14-8-5-4-6-9-14/h4-13H,3H2,1-2H3/t13-/m0/s1
Definition date:	2018-05-21
Last modified:	2019-03-08
Release date:	2019-03-13
Identifier:	ethyl (2S)-2-[3-(benzenecarbonyl)phenyl]propanoate

DU8

DU8
Name:	3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(azidomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanylpropanoic acid
Formula:	C13 H16 N8 O5 S
SMILES:	Nc1ncnc2n([CH]3O[CH](CN=[N+]=[N-])[CH](O)[CH]3O)c(SCCC(O)=O)nc12
InChi:	InChI=1S/C13H16N8O5S/c14-10-7-11(17-4-16-10)21(13(19-7)27-2-1-6(22)23)12-9(25)8(24)5(26-12)3-18-20-15/h4-5,8-9,12,24-25H,1-3H2,(H,22,23)(H2,14,16,17)/t5-,8-,9-,12-/m1/s1
Definition date:	2018-01-30
Last modified:	2019-03-08
Release date:	2019-03-13
Identifier:	3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(azidomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanylpropanoic acid

X27

X27
Name:	2-{[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
Formula:	C27 H33 N7 O2
SMILES:	O=C2N(c1cnc(nc1N(c3c2cccc3)C(C)C)Nc4ccc(c(c4)OC)N5CCN(CC5)C)C
InChi:	InChI=1S/C27H33N7O2/c1-18(2)34-21-9-7-6-8-20(21)26(35)32(4)23-17-28-27(30-25(23)34)29-19-10-11-22(24(16-19)36-5)33-14-12-31(3)13-15-33/h6-11,16-18H,12-15H2,1-5H3,(H,28,29,30)
Definition date:	2018-02-26
Last modified:	2019-03-01
Release date:	2019-03-06
Identifier:	2-{[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one

9YB

9YB
Name:	(3~{R})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid
Formula:	C30 H32 N4 O5
SMILES:	COc1ccc(CN2CCc3n(CCO)nc(C(=O)N[CH](CC(O)=O)c4ccccc4)c3C2)c5ccccc15
InChi:	InChI=1S/C30H32N4O5/c1-39-27-12-11-21(22-9-5-6-10-23(22)27)18-33-14-13-26-24(19-33)29(32-34(26)15-16-35)30(38)31-25(17-28(36)37)20-7-3-2-4-8-20/h2-12,25,35H,13-19H2,1H3,(H,31,38)(H,36,37)/t25-/m1/s1
Definition date:	2017-08-01
Last modified:	2019-03-01
Release date:	2019-03-06
Identifier:	(3~{R})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid

J3M

J3M
Name:	(2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-phenylisoquinolin-4-yl]acetic acid
Formula:	C30 H29 N O4
SMILES:	c2(c(nc(c1ccccc1)c3ccccc23)c4ccc5c(c4)CCCO5)C(OC(C)(C)C)C(O)=O
InChi:	InChI=1S/C30H29NO4/c1-30(2,3)35-28(29(32)33)25-22-13-7-8-14-23(22)26(19-10-5-4-6-11-19)31-27(25)21-15-16-24-20(18-21)12-9-17-34-24/h4-8,10-11,13-16,18,28H,9,12,17H2,1-3H3,(H,32,33)/t28-/m0/s1
Definition date:	2018-08-06
Last modified:	2019-03-01
Release date:	2019-03-06
Identifier:	(2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-phenylisoquinolin-4-yl]acetic acid

J3P

J3P
Name:	(2S)-[1-(1-benzyl-1H-pyrazol-4-yl)-3-(3,4-dihydro-2H-1-benzopyran-6-yl)isoquinolin-4-yl](tert-butoxy)acetic acid
Formula:	C34 H33 N3 O4
SMILES:	c3(c(nc(c2cnn(Cc1ccccc1)c2)c4ccccc34)c5ccc6c(c5)CCCO6)C(OC(C)(C)C)C(=O)O
InChi:	InChI=1S/C34H33N3O4/c1-34(2,3)41-32(33(38)39)29-26-13-7-8-14-27(26)30(25-19-35-37(21-25)20-22-10-5-4-6-11-22)36-31(29)24-15-16-28-23(18-24)12-9-17-40-28/h4-8,10-11,13-16,18-19,21,32H,9,12,17,20H2,1-3H3,(H,38,39)/t32-/m0/s1
Definition date:	2018-08-06
Last modified:	2019-03-01
Release date:	2019-03-06
Identifier:	(2S)-[1-(1-benzyl-1H-pyrazol-4-yl)-3-(3,4-dihydro-2H-1-benzopyran-6-yl)isoquinolin-4-yl](tert-butoxy)acetic acid

862

862
Name:	1-[(3~{R})-3-[4-azanyl-3-[1-(4-ethanoylphenyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
Formula:	C23 H25 N9 O2
SMILES:	CCC(=O)N1CCC[CH](C1)n2nc(c3cn(nn3)c4ccc(cc4)C(C)=O)c5c(N)ncnc25
InChi:	InChI=1S/C23H25N9O2/c1-3-19(34)30-10-4-5-17(11-30)32-23-20(22(24)25-13-26-23)21(28-32)18-12-31(29-27-18)16-8-6-15(7-9-16)14(2)33/h6-9,12-13,17H,3-5,10-11H2,1-2H3,(H2,24,25,26)/t17-/m1/s1
Definition date:	2018-11-28
Last modified:	2019-02-22
Release date:	2019-02-27
Identifier:	1-[(3~{R})-3-[4-azanyl-3-[1-(4-ethanoylphenyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one

KUV

KUV
Name:	5-amino-N-{5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
Formula:	C20 H22 F3 N7 O S
SMILES:	n3(c(c(NC(c2nc(c1c(cccc1F)F)sc2N)=O)cn3)N4CCC(C(F)CC4)N)C
InChi:	InChI=1S/C20H22F3N7OS/c1-29-20(30-7-5-10(21)13(24)6-8-30)14(9-26-29)27-18(31)16-17(25)32-19(28-16)15-11(22)3-2-4-12(15)23/h2-4,9-10,13H,5-8,24-25H2,1H3,(H,27,31)/t10-,13-/m1/s1
Definition date:	2019-01-16
Last modified:	2019-02-22
Release date:	2019-02-27
Identifier:	5-amino-N-{5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

BXE

BXE
Name:	[3-(2~{H}-1,2,3,4-tetrazol-5-yl)propanoylamino]azanium
Formula:	C4 H9 N6 O
SMILES:	[NH3+]NC(=O)CCc1n[nH]nn1
InChi:	InChI=1S/C4H8N6O/c5-6-4(11)2-1-3-7-9-10-8-3/h1-2,5H2,(H,6,11)(H,7,8,9,10)/p+1
Definition date:	2017-10-27
Last modified:	2019-02-22
Release date:	2019-02-27
Identifier:	[3-(2~{H}-1,2,3,4-tetrazol-5-yl)propanoylamino]azanium

F7Q

F7Q
Name:	(2~{S})-2-azanyl-3-[1-(dioxidanyl)-4-oxidanylidene-cyclohexa-2,5-dien-1-yl]propanoic acid
Formula:	C9 H11 N O5
SMILES:	N[CH](CC1(OO)C=CC(=O)C=C1)C(O)=O
InChi:	InChI=1S/C9H11NO5/c10-7(8(12)13)5-9(15-14)3-1-6(11)2-4-9/h1-4,7,14H,5,10H2,(H,12,13)/t7-/m0/s1
Definition date:	2018-06-07
Last modified:	2019-02-22
Release date:	2019-02-27
Identifier:	(2~{S})-2-azanyl-3-[1-(dioxidanyl)-4-oxidanylidene-cyclohexa-2,5-dien-1-yl]propanoic acid

G4Z

G4Z
Name:	(1~{R})-2-(4-chloranylphenoxy)-2-methyl-1-[methyl(2-sulfanylethyl)amino]propan-1-ol
Formula:	C13 H20 Cl N O2 S
SMILES:	CN(CCS)[CH](O)C(C)(C)Oc1ccc(Cl)cc1
InChi:	InChI=1S/C13H20ClNO2S/c1-13(2,12(16)15(3)8-9-18)17-11-6-4-10(14)5-7-11/h4-7,12,16,18H,8-9H2,1-3H3/t12-/m1/s1
Definition date:	2018-08-28
Last modified:	2019-02-22
Release date:	2019-02-27
Identifier:	(1~{R})-2-(4-chloranylphenoxy)-2-methyl-1-[methyl(2-sulfanylethyl)amino]propan-1-ol

G8Q

G8Q
Name:	(1~{R},2~{S})-2-[methyl-[(~{R})-(2-methylpropan-2-yl)oxy-oxidanyl-methyl]amino]-2-phenyl-1-(2-sulfanylethylamino)ethanol
Formula:	C16 H28 N2 O3 S
SMILES:	CN([CH](O)OC(C)(C)C)[CH]([CH](O)NCCS)c1ccccc1
InChi:	InChI=1S/C16H28N2O3S/c1-16(2,3)21-15(20)18(4)13(14(19)17-10-11-22)12-8-6-5-7-9-12/h5-9,13-15,17,19-20,22H,10-11H2,1-4H3/t13-,14+,15+/m0/s1
Definition date:	2018-09-06
Last modified:	2019-02-22
Release date:	2019-02-27
Identifier:	(1~{R},2~{S})-2-[methyl-[(~{R})-(2-methylpropan-2-yl)oxy-oxidanyl-methyl]amino]-2-phenyl-1-(2-sulfanylethylamino)ethanol

G8T

G8T
Name:	(1~{S})-2,2-diphenyl-1-(2-sulfanylethylamino)propan-1-ol
Formula:	C17 H21 N O S
SMILES:	CC([CH](O)NCCS)(c1ccccc1)c2ccccc2
InChi:	InChI=1S/C17H21NOS/c1-17(16(19)18-12-13-20,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16,18-20H,12-13H2,1H3/t16-/m0/s1
Definition date:	2018-09-06
Last modified:	2019-02-22
Release date:	2019-02-27
Identifier:	(1~{S})-2,2-diphenyl-1-(2-sulfanylethylamino)propan-1-ol

GE8

GE8
Name:	2-(4-chloranylphenoxy)-2-methyl-~{N}-(3-sulfanylpropyl)propanamide
Formula:	C13 H18 Cl N O2 S
SMILES:	CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCCS
InChi:	InChI=1S/C13H18ClNO2S/c1-13(2,12(16)15-8-3-9-18)17-11-6-4-10(14)5-7-11/h4-7,18H,3,8-9H2,1-2H3,(H,15,16)
Definition date:	2018-09-13
Last modified:	2019-02-22
Release date:	2019-02-27
Identifier:	2-(4-chloranylphenoxy)-2-methyl-~{N}-(3-sulfanylpropyl)propanamide

GEH

GEH
Name:	2-(4-chloranylphenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide
Formula:	C12 H16 Cl N O2 S
SMILES:	CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCS
InChi:	InChI=1S/C12H16ClNO2S/c1-12(2,11(15)14-7-8-17)16-10-5-3-9(13)4-6-10/h3-6,17H,7-8H2,1-2H3,(H,14,15)
Definition date:	2018-09-13
Last modified:	2019-02-22
Release date:	2019-02-27
Identifier:	2-(4-chloranylphenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide

GO8

GO8
Name:	8-propan-2-ylsulfanyl-7~{H}-purin-6-amine
Formula:	C8 H11 N5 S
SMILES:	CC(C)Sc1[nH]c2c(N)ncnc2n1
InChi:	InChI=1S/C8H11N5S/c1-4(2)14-8-12-5-6(9)10-3-11-7(5)13-8/h3-4H,1-2H3,(H3,9,10,11,12,13)
Definition date:	2018-09-29
Last modified:	2019-02-22
Release date:	2019-02-27
Identifier:	8-propan-2-ylsulfanyl-7~{H}-purin-6-amine

GUK

GUK
Name:	6-chloranyl-3-(2~{H}-indazol-5-yl)-~{N}-propan-2-yl-imidazo[1,2-b]pyridazin-8-amine
Formula:	C16 H15 Cl N6
SMILES:	CC(C)Nc1cc(Cl)nn2c(cnc12)c3ccc4n[nH]cc4c3
InChi:	InChI=1S/C16H15ClN6/c1-9(2)20-13-6-15(17)22-23-14(8-18-16(13)23)10-3-4-12-11(5-10)7-19-21-12/h3-9,20H,1-2H3,(H,19,21)
Definition date:	2018-10-10
Last modified:	2019-02-22
Release date:	2019-02-27
Identifier:	6-chloranyl-3-(2~{H}-indazol-5-yl)-~{N}-propan-2-yl-imidazo[1,2-b]pyridazin-8-amine

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