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PDB Info pages Status search Chemie search: 40291 results BIRD

KHT

KHT
Name:	~{N}-(cyclopropen-1-ylmethyl)-2-[[4-[[4-[3,3,3-tris(fluoranyl)propanoyl]piperazin-1-yl]methyl]pyridin-2-yl]amino]-1~{H}-benzimidazole-5-carboxamide
Formula:	C25 H26 F3 N7 O2
SMILES:	FC(F)(F)CC(=O)N1CCN(CC1)Cc2ccnc(Nc3[nH]c4ccc(cc4n3)C(=O)NCC5=CC5)c2
InChi:	InChI=1S/C25H26F3N7O2/c26-25(27,28)13-22(36)35-9-7-34(8-10-35)15-17-5-6-29-21(11-17)33-24-31-19-4-3-18(12-20(19)32-24)23(37)30-14-16-1-2-16/h1,3-6,11-12H,2,7-10,13-15H2,(H,30,37)(H2,29,31,32,33)
Definition date:	2019-05-22
Last modified:	2019-12-27
Release date:	2020-01-01
Identifier:	~{N}-(cyclopropen-1-ylmethyl)-2-[[4-[[4-[3,3,3-tris(fluoranyl)propanoyl]piperazin-1-yl]methyl]pyridin-2-yl]amino]-1~{H}-benzimidazole-5-carboxamide

QJ1

QJ1
Name:	methyl (7S)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate
Formula:	C11 H15 N O2 S2
SMILES:	c1(sccc1)C2CCN(C(OC)=O)CCS2
InChi:	InChI=1S/C11H15NO2S2/c1-14-11(13)12-5-4-10(16-8-6-12)9-3-2-7-15-9/h2-3,7,10H,4-6,8H2,1H3/t10-/m0/s1
Definition date:	2019-11-04
Last modified:	2019-12-27
Release date:	2020-01-01
Identifier:	methyl (7S)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate

QJA

QJA
Name:	1-[(7S)-7-(thiophen-2-yl)-6,7-dihydro-1,4-thiazepin-4(5H)-yl]ethan-1-one
Formula:	C11 H13 N O S2
SMILES:	CC(N1C=CSC(CC1)c2sccc2)=O
InChi:	InChI=1S/C11H13NOS2/c1-9(13)12-5-4-11(15-8-6-12)10-3-2-7-14-10/h2-3,6-8,11H,4-5H2,1H3/t11-/m0/s1
Definition date:	2019-11-04
Last modified:	2019-12-27
Release date:	2020-01-01
Identifier:	1-[(7S)-7-(thiophen-2-yl)-6,7-dihydro-1,4-thiazepin-4(5H)-yl]ethan-1-one

QKD

QKD
Name:	ethyl (7S)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate
Formula:	C12 H17 N O2 S2
SMILES:	C2N(C(OCC)=O)CCC(c1sccc1)SC2
InChi:	InChI=1S/C12H17NO2S2/c1-2-15-12(14)13-6-5-11(17-9-7-13)10-4-3-8-16-10/h3-4,8,11H,2,5-7,9H2,1H3/t11-/m0/s1
Definition date:	2019-11-06
Last modified:	2019-12-27
Release date:	2020-01-01
Identifier:	ethyl (7S)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate

M9K

M9K
Name:	2-(6-chloranyl-7-cyclopropyl-thieno[3,2-d]pyrimidin-4-yl)sulfanylethanoic acid
Formula:	C11 H9 Cl N2 O2 S2
SMILES:	OC(=O)CSc1ncnc2c1sc(Cl)c2C3CC3
InChi:	InChI=1S/C11H9ClN2O2S2/c12-10-7(5-1-2-5)8-9(18-10)11(14-4-13-8)17-3-6(15)16/h4-5H,1-3H2,(H,15,16)
Definition date:	2019-10-09
Last modified:	2019-12-27
Release date:	2020-01-01
Identifier:	2-(6-chloranyl-7-cyclopropyl-thieno[3,2-d]pyrimidin-4-yl)sulfanylethanoic acid

M9N

M9N
Name:	2-[[(4~{S})-5-chloranyl-6-methyl-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-4-yl]sulfanyl]ethanoic acid
Formula:	C9 H11 Cl N2 O2 S2
SMILES:	Cc1sc2NCN[CH](SCC(O)=O)c2c1Cl
InChi:	InChI=1S/C9H11ClN2O2S2/c1-4-7(10)6-8(15-2-5(13)14)11-3-12-9(6)16-4/h8,11-12H,2-3H2,1H3,(H,13,14)/t8-/m0/s1
Definition date:	2019-10-09
Last modified:	2019-12-27
Release date:	2020-01-01
Identifier:	2-[[(4~{S})-5-chloranyl-6-methyl-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-4-yl]sulfanyl]ethanoic acid

M9T

M9T
Name:	2-[(4-methoxy-2-methyl-phenyl)amino]-7-methyl-9-(4-oxidanylcyclohexyl)purin-8-one
Formula:	C20 H25 N5 O3
SMILES:	COc1ccc(Nc2ncc3N(C)C(=O)N([CH]4CC[CH](O)CC4)c3n2)c(C)c1
InChi:	InChI=1S/C20H25N5O3/c1-12-10-15(28-3)8-9-16(12)22-19-21-11-17-18(23-19)25(20(27)24(17)2)13-4-6-14(26)7-5-13/h8-11,13-14,26H,4-7H2,1-3H3,(H,21,22,23)/t13-,14-
Definition date:	2019-10-09
Last modified:	2019-12-27
Release date:	2020-01-01
Identifier:	2-[(4-methoxy-2-methyl-phenyl)amino]-7-methyl-9-(4-oxidanylcyclohexyl)purin-8-one

MBW

MBW
Name:	7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(oxan-4-yl)purin-8-one
Formula:	C18 H20 N8 O2
SMILES:	CN1C(=O)N(C2CCOCC2)c3nc(Nc4cn5ncnc5cc4C)ncc13
InChi:	InChI=1S/C18H20N8O2/c1-11-7-15-20-10-21-25(15)9-13(11)22-17-19-8-14-16(23-17)26(18(27)24(14)2)12-3-5-28-6-4-12/h7-10,12H,3-6H2,1-2H3,(H,19,22,23)
Definition date:	2019-10-10
Last modified:	2019-12-27
Release date:	2020-01-01
Identifier:	7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(oxan-4-yl)purin-8-one

MFE

MFE
Name:	~{N}-[(4-chlorophenyl)methyl]quinazolin-4-amine
Formula:	C15 H12 Cl N3
SMILES:	Clc1ccc(CNc2ncnc3ccccc23)cc1
InChi:	InChI=1S/C15H12ClN3/c16-12-7-5-11(6-8-12)9-17-15-13-3-1-2-4-14(13)18-10-19-15/h1-8,10H,9H2,(H,17,18,19)
Definition date:	2019-10-12
Last modified:	2019-12-27
Release date:	2020-01-01
Identifier:	~{N}-[(4-chlorophenyl)methyl]quinazolin-4-amine

NQ2

NQ2
Name:	~{N}-[2-methoxy-5-[7-[2-[4-(2-oxidanylpropan-2-yl)piperidin-1-yl]ethoxy]-1,3-dihydro-2-benzofuran-5-yl]pyridin-3-yl]methanesulfonamide
Formula:	C25 H35 N3 O6 S
SMILES:	COc1ncc(cc1N[S](C)(=O)=O)c2cc3COCc3c(OCCN4CCC(CC4)C(C)(C)O)c2
InChi:	InChI=1S/C25H35N3O6S/c1-25(2,29)20-5-7-28(8-6-20)9-10-34-23-13-17(11-19-15-33-16-21(19)23)18-12-22(27-35(4,30)31)24(32-3)26-14-18/h11-14,20,27,29H,5-10,15-16H2,1-4H3
Definition date:	2019-12-10
Last modified:	2019-12-27
Release date:	2020-01-01
Identifier:	~{N}-[2-methoxy-5-[7-[2-[4-(2-oxidanylpropan-2-yl)piperidin-1-yl]ethoxy]-1,3-dihydro-2-benzofuran-5-yl]pyridin-3-yl]methanesulfonamide

NQ5

NQ5
Name:	2-methoxy-~{N}-[2-methoxy-5-[7-[[(2~{R})-4-(oxetan-3-yl)morpholin-2-yl]methoxy]-1,3-dihydro-2-benzofuran-5-yl]pyridin-3-yl]ethanesulfonamide
Formula:	C25 H33 N3 O8 S
SMILES:	COCC[S](=O)(=O)Nc1cc(cnc1OC)c2cc3COCc3c(OC[CH]4CN(CCO4)C5COC5)c2
InChi:	InChI=1S/C25H33N3O8S/c1-31-5-6-37(29,30)27-23-8-18(10-26-25(23)32-2)17-7-19-12-33-16-22(19)24(9-17)36-15-21-11-28(3-4-35-21)20-13-34-14-20/h7-10,20-21,27H,3-6,11-16H2,1-2H3/t21-/m1/s1
Definition date:	2019-12-11
Last modified:	2019-12-27
Release date:	2020-01-01
Identifier:	2-methoxy-~{N}-[2-methoxy-5-[7-[[(2~{R})-4-(oxetan-3-yl)morpholin-2-yl]methoxy]-1,3-dihydro-2-benzofuran-5-yl]pyridin-3-yl]ethanesulfonamide

NRZ

NRZ
Name:	(2~{S})-~{N}-(3,5-dimethylphenyl)-1-(4-methoxyphenyl)sulfonyl-pyrrolidine-2-carboxamide
Formula:	C20 H24 N2 O4 S
SMILES:	COc1ccc(cc1)[S](=O)(=O)N2CCC[CH]2C(=O)Nc3cc(C)cc(C)c3
InChi:	InChI=1S/C20H24N2O4S/c1-14-11-15(2)13-16(12-14)21-20(23)19-5-4-10-22(19)27(24,25)18-8-6-17(26-3)7-9-18/h6-9,11-13,19H,4-5,10H2,1-3H3,(H,21,23)/t19-/m0/s1
Definition date:	2019-12-12
Last modified:	2019-12-27
Release date:	2020-01-01
Identifier:	(2~{S})-~{N}-(3,5-dimethylphenyl)-1-(4-methoxyphenyl)sulfonyl-pyrrolidine-2-carboxamide

NS2

NS2
Name:	[(2~{S})-2-(6-chloranyl-7-methyl-1~{H}-benzimidazol-2-yl)-2-methyl-pyrrolidin-1-yl]-[5-methoxy-2-(1,2,3-triazol-2-yl)phenyl]methanone
Formula:	C23 H23 Cl N6 O2
SMILES:	COc1ccc(n2nccn2)c(c1)C(=O)N3CCC[C]3(C)c4[nH]c5c(C)c(Cl)ccc5n4
InChi:	InChI=1S/C23H23ClN6O2/c1-14-17(24)6-7-18-20(14)28-22(27-18)23(2)9-4-12-29(23)21(31)16-13-15(32-3)5-8-19(16)30-25-10-11-26-30/h5-8,10-11,13H,4,9,12H2,1-3H3,(H,27,28)/t23-/m0/s1
Definition date:	2019-12-12
Last modified:	2019-12-27
Release date:	2020-01-01
Identifier:	[(2~{S})-2-(6-chloranyl-7-methyl-1~{H}-benzimidazol-2-yl)-2-methyl-pyrrolidin-1-yl]-[5-methoxy-2-(1,2,3-triazol-2-yl)phenyl]methanone

NT5

NT5
Name:	[(2~{R},5~{R})-5-[(5-fluoranylpyridin-2-yl)oxymethyl]-2-methyl-piperidin-1-yl]-(5-methyl-2-pyrimidin-2-yl-phenyl)methanone
Formula:	C24 H25 F N4 O2
SMILES:	C[CH]1CC[CH](COc2ccc(F)cn2)CN1C(=O)c3cc(C)ccc3c4ncccn4
InChi:	InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1
Definition date:	2019-12-12
Last modified:	2019-12-27
Release date:	2020-01-01
Identifier:	[(2~{R},5~{R})-5-[(5-fluoranylpyridin-2-yl)oxymethyl]-2-methyl-piperidin-1-yl]-(5-methyl-2-pyrimidin-2-yl-phenyl)methanone

Q6S

Q6S
Name:	N-[(3,5-dimethoxyphenyl)methyl]-4'-fluoro-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-2'-methyl[1,1'-biphenyl]-3-carboxamide
Formula:	C28 H29 F N4 O3
SMILES:	N(Cc1cc(cc(c1)OC)OC)C(=O)c3cc(CN2C(/N(C)C=C2)=N)cc(c3)c4ccc(cc4C)F
InChi:	InChI=1S/C28H29FN4O3/c1-18-9-23(29)5-6-26(18)21-10-20(17-33-8-7-32(2)28(33)30)11-22(14-21)27(34)31-16-19-12-24(35-3)15-25(13-19)36-4/h5-15,30H,16-17H2,1-4H3,(H,31,34)/b30-28+
Definition date:	2019-09-26
Last modified:	2019-12-27
Release date:	2020-01-01
Identifier:	N-[(3,5-dimethoxyphenyl)methyl]-4'-fluoro-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-2'-methyl[1,1'-biphenyl]-3-carboxamide

B7O

B7O
Name:	~{N}-[4-[(4-~{tert}-butylphenyl)carbonylamino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
Formula:	C26 H26 N2 O4
SMILES:	CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(NC(=O)c3ccc4OCCOc4c3)cc2
InChi:	InChI=1S/C26H26N2O4/c1-26(2,3)19-7-4-17(5-8-19)24(29)27-20-9-11-21(12-10-20)28-25(30)18-6-13-22-23(16-18)32-15-14-31-22/h4-13,16H,14-15H2,1-3H3,(H,27,29)(H,28,30)
Definition date:	2019-01-18
Last modified:	2019-12-27
Release date:	2020-01-01
Identifier:	~{N}-[4-[(4-~{tert}-butylphenyl)carbonylamino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

B7U

B7U
Name:	(2S)-2-phenyl-N-[(1R)-1-phenylethyl]propanamide
Formula:	C17 H19 N O
SMILES:	O=C(C(C)c1ccccc1)NC(C)c2ccccc2
InChi:	InChI=1S/C17H19NO/c1-13(15-9-5-3-6-10-15)17(19)18-14(2)16-11-7-4-8-12-16/h3-14H,1-2H3,(H,18,19)/t13-,14+/m0/s1
Definition date:	2019-01-21
Last modified:	2019-12-27
Release date:	2020-01-01
Identifier:	(2S)-2-phenyl-N-[(1R)-1-phenylethyl]propanamide

NVH

NVH
Name:	2-(5-methylsulfonylpyridin-3-yl)-1,1-bis(oxidanylidene)-4-[[2,4,6-tris(fluoranyl)phenyl]methyl]pyrido[2,3-e][1,2,4]thiadiazin-3-one
Formula:	C19 H13 F3 N4 O5 S2
SMILES:	C[S](=O)(=O)c1cncc(c1)N2C(=O)N(Cc3c(F)cc(F)cc3F)c4ncccc4[S]2(=O)=O
InChi:	InChI=1S/C19H13F3N4O5S2/c1-32(28,29)13-7-12(8-23-9-13)26-19(27)25(10-14-15(21)5-11(20)6-16(14)22)18-17(33(26,30)31)3-2-4-24-18/h2-9H,10H2,1H3
Definition date:	2019-12-16
Last modified:	2019-12-27
Release date:	2020-01-01
Identifier:	2-(5-methylsulfonylpyridin-3-yl)-1,1-bis(oxidanylidene)-4-[[2,4,6-tris(fluoranyl)phenyl]methyl]pyrido[2,3-e][1,2,4]thiadiazin-3-one

NVN

NVN
Name:	1-[6,8-bis(fluoranyl)-2-methyl-quinolin-4-yl]-3-[4-(dimethylamino)phenyl]urea
Formula:	C19 H18 F2 N4 O
SMILES:	CN(C)c1ccc(NC(=O)Nc2cc(C)nc3c(F)cc(F)cc23)cc1
InChi:	InChI=1S/C19H18F2N4O/c1-11-8-17(15-9-12(20)10-16(21)18(15)22-11)24-19(26)23-13-4-6-14(7-5-13)25(2)3/h4-10H,1-3H3,(H2,22,23,24,26)
Definition date:	2019-12-16
Last modified:	2019-12-27
Release date:	2020-01-01
Identifier:	1-[6,8-bis(fluoranyl)-2-methyl-quinolin-4-yl]-3-[4-(dimethylamino)phenyl]urea

E7X

E7X
Name:	(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-hydroxyethyl)amino]-2-azaniumyl-butanoate
Formula:	C16 H25 N7 O6
SMILES:	Nc1ncnc2n(cnc12)[CH]3O[CH](CN(CCO)CC[CH]([NH3+])C([O-])=O)[CH](O)[CH]3O
InChi:	InChI=1S/C16H25N7O6/c17-8(16(27)28)1-2-22(3-4-24)5-9-11(25)12(26)15(29-9)23-7-21-10-13(18)19-6-20-14(10)23/h6-9,11-12,15,24-26H,1-5,17H2,(H,27,28)(H2,18,19,20)/t8-,9+,11+,12+,15+/m0/s1
Definition date:	2019-11-14
Last modified:	2019-12-27
Release date:	2020-01-01
Identifier:	(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-hydroxyethyl)amino]-2-azaniumyl-butanoate

XJ2

XJ2
Name:	(2R)-1-(methylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-ol
Formula:	C14 H22 N2 O
SMILES:	CNC[CH](O)CN1CCCc2ccccc2C1
InChi:	InChI=1S/C14H22N2O/c1-15-9-14(17)11-16-8-4-7-12-5-2-3-6-13(12)10-16/h2-3,5-6,14-15,17H,4,7-11H2,1H3/t14-/m1/s1
Definition date:	2019-01-10
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	(2~{R})-1-(methylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-ol

JAV

JAV
Name:	4-fluoro-N'-[(3-hydroxyphenyl)sulfonyl]-5-methyl[1,1'-biphenyl]-3-carbohydrazide
Formula:	C20 H17 F N2 O4 S
SMILES:	c1(cc(ccc1)O)S(NNC(c2cc(cc(C)c2F)c3ccccc3)=O)(=O)=O
InChi:	InChI=1S/C20H17FN2O4S/c1-13-10-15(14-6-3-2-4-7-14)11-18(19(13)21)20(25)22-23-28(26,27)17-9-5-8-16(24)12-17/h2-12,23-24H,1H3,(H,22,25)
Definition date:	2018-08-28
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	4-fluoro-N'-[(3-hydroxyphenyl)sulfonyl]-5-methyl[1,1'-biphenyl]-3-carbohydrazide

L3E

L3E
Name:	4-[(~{E})-[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methylideneamino]benzoic acid
Formula:	C22 H13 Cl F3 N3 O3
SMILES:	OC(=O)c1ccc(cc1)N=Cc2c(onc2c3c(Cl)cccc3C(F)(F)F)c4c[nH]cc4
InChi:	InChI=1S/C22H13ClF3N3O3/c23-17-3-1-2-16(22(24,25)26)18(17)19-15(20(32-29-19)13-8-9-27-10-13)11-28-14-6-4-12(5-7-14)21(30)31/h1-11,27H,(H,30,31)/b28-11+
Definition date:	2019-07-17
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	4-[(~{E})-[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methylideneamino]benzoic acid

JVZ

JVZ
Name:	(2~{S})-1-(benzimidazol-1-yl)-3-(2,3-dihydro-1~{H}-inden-5-yloxy)propan-2-ol
Formula:	C19 H20 N2 O2
SMILES:	O[CH](COc1ccc2CCCc2c1)Cn3cnc4ccccc34
InChi:	InChI=1S/C19H20N2O2/c22-16(11-21-13-20-18-6-1-2-7-19(18)21)12-23-17-9-8-14-4-3-5-15(14)10-17/h1-2,6-10,13,16,22H,3-5,11-12H2/t16-/m0/s1
Definition date:	2019-04-05
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	(2~{S})-1-(benzimidazol-1-yl)-3-(2,3-dihydro-1~{H}-inden-5-yloxy)propan-2-ol

QEV

QEV
Name:	methyl [(3R,7S)-7-{[1-(3-chloro-2-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate
Formula:	C31 H30 Cl F N6 O4
SMILES:	C2(C(CCCC(c3cc(c1c(cc(cc1)NC(OC)=O)N2)ccn3)NC(=O)c5c(n(c4c(c(Cl)ccc4)F)cn5)C)C)=O
InChi:	InChI=1S/C31H30ClFN6O4/c1-17-6-4-8-23(37-30(41)28-18(2)39(16-35-28)26-9-5-7-22(32)27(26)33)25-14-19(12-13-34-25)21-11-10-20(36-31(42)43-3)15-24(21)38-29(17)40/h5,7,9-17,23H,4,6,8H2,1-3H3,(H,36,42)(H,37,41)(H,38,40)/t17-,23+/m1/s1
Definition date:	2019-10-18
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	methyl [(3R,7S)-7-{[1-(3-chloro-2-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate

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