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PDB Info pages Status search Chemie search: 36438 results BIRD

RT2

RT2
Name:	Tofogliflozin
Formula:	C22 H26 O6
SMILES:	CCc1ccc(Cc2ccc3CO[C]4(O[CH](CO)[CH](O)[CH](O)[CH]4O)c3c2)cc1
InChi:	InChI=1S/C22H26O6/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22/h3-8,10,18-21,23-26H,2,9,11-12H2,1H3/t18-,19-,20+,21+,22+/m1/s1
Definition date:	2020-10-20
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	(3~{S},3'~{S},4'~{S},5'~{S},6'~{R})-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1~{H}-2-benzofuran-3,2'-oxane]-3',4',5'-triol

S1W

S1W
Name:	3-[[5-[3-(dimethylamino)phenoxy]pyrimidin-2-yl]amino]phenol
Formula:	C18 H18 N4 O2
SMILES:	CN(C)c1cccc(Oc2cnc(Nc3cccc(O)c3)nc2)c1
InChi:	InChI=1S/C18H18N4O2/c1-22(2)14-6-4-8-16(10-14)24-17-11-19-18(20-12-17)21-13-5-3-7-15(23)9-13/h3-12,23H,1-2H3,(H,19,20,21)
Definition date:	2020-11-06
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	3-[[5-[3-(dimethylamino)phenoxy]pyrimidin-2-yl]amino]phenol

S7H

S7H
Name:	1-[(2~{R})-2-oxidanylpropyl]-3-[[(2~{R})-oxiran-2-yl]methyl]-5-[[(2~{S})-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione
Formula:	C12 H17 N3 O6
SMILES:	C[CH](O)CN1C(=O)N(C[CH]2CO2)C(=O)N(C[CH]3CO3)C1=O
InChi:	InChI=1S/C12H17N3O6/c1-7(16)2-13-10(17)14(3-8-5-20-8)12(19)15(11(13)18)4-9-6-21-9/h7-9,16H,2-6H2,1H3/t7-,8-,9+/m1/s1
Definition date:	2020-11-10
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	1-[(2~{R})-2-oxidanylpropyl]-3-[[(2~{R})-oxiran-2-yl]methyl]-5-[[(2~{S})-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione

S7W

S7W
Name:	TEGAFUR
Formula:	C8 H9 F N2 O3
SMILES:	FC1=CN([CH]2CCCO2)C(=O)NC1=O
InChi:	InChI=1S/C8H9FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)/t6-/m1/s1
Definition date:	2020-11-11
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	5-fluoranyl-1-[(2~{R})-oxolan-2-yl]pyrimidine-2,4-dione

S8B

S8B
Name:	~{N}-propan-2-yl-5-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide
Formula:	C16 H15 N3 O
SMILES:	CC(C)NC(=O)c1ccc(cn1)C#Cc2ccncc2
InChi:	InChI=1S/C16H15N3O/c1-12(2)19-16(20)15-6-5-14(11-18-15)4-3-13-7-9-17-10-8-13/h5-12H,1-2H3,(H,19,20)
Definition date:	2020-11-11
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	~{N}-propan-2-yl-5-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide

S8E

S8E
Name:	5-[[(2-bromoethylamino)-(ethylamino)phosphoryl]oxymethyl]-1-methyl-~{N},~{N}-bis(oxidanyl)imidazol-2-amine
Formula:	C9 H19 Br N5 O4 P
SMILES:	CCN[P](=O)(NCCBr)OCc1cnc(N(O)O)n1C
InChi:	InChI=1S/C9H19BrN5O4P/c1-3-12-20(18,13-5-4-10)19-7-8-6-11-9(14(8)2)15(16)17/h6,16-17H,3-5,7H2,1-2H3,(H2,12,13,18)/t20-/m1/s1
Definition date:	2020-11-11
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	5-[[(2-bromoethylamino)-(ethylamino)phosphoryl]oxymethyl]-1-methyl-~{N},~{N}-bis(oxidanyl)imidazol-2-amine

S8H

S8H
Name:	(2~{S})-2-azanyl-5-oxidanylidene-5-[[(2~{S})-1-oxidanylidene-1-[(2-oxidanylidene-2-propan-2-yloxy-ethyl)amino]-3-sulfanyl-propan-2-yl]amino]pentanoic acid
Formula:	C13 H23 N3 O6 S
SMILES:	CC(C)OC(=O)CNC(=O)[CH](CS)NC(=O)CC[CH](N)C(O)=O
InChi:	InChI=1S/C13H23N3O6S/c1-7(2)22-11(18)5-15-12(19)9(6-23)16-10(17)4-3-8(14)13(20)21/h7-9,23H,3-6,14H2,1-2H3,(H,15,19)(H,16,17)(H,20,21)/t8-,9+/m0/s1
Definition date:	2020-11-11
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	(2~{S})-2-azanyl-5-oxidanylidene-5-[[(2~{S})-1-oxidanylidene-1-[(2-oxidanylidene-2-propan-2-yloxy-ethyl)amino]-3-sulfanyl-propan-2-yl]amino]pentanoic acid

S8T

S8T
Name:	9-fluoranyl-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine
Formula:	C17 H17 F S
SMILES:	CC(C)c1ccc2Sc3cc(F)ccc3CCc2c1
InChi:	InChI=1S/C17H17FS/c1-11(2)13-6-8-16-14(9-13)4-3-12-5-7-15(18)10-17(12)19-16/h5-11H,3-4H2,1-2H3
Synonyms:	Isofloxythepin
Definition date:	2020-11-11
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	9-fluoranyl-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine

PJQ

PJQ
Name:	7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[3-(trifluoromethyloxy)phenoxy]purine-2,6-dione
Formula:	C23 H20 Cl F3 N4 O5
SMILES:	CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(Oc4cccc(OC(F)(F)F)c4)nc12
InChi:	InChI=1S/C23H20ClF3N4O5/c1-29-19-18(20(33)30(22(29)34)10-3-11-32)31(13-14-6-8-15(24)9-7-14)21(28-19)35-16-4-2-5-17(12-16)36-23(25,26)27/h2,4-9,12,32H,3,10-11,13H2,1H3
Definition date:	2020-04-23
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[3-(trifluoromethyloxy)phenoxy]purine-2,6-dione

V1M

V1M
Name:	methyl 5-[(4-methoxy-2-methylphenoxy)methyl]pyridine-2-carboxylate
Formula:	C16 H17 N O4
SMILES:	Cc1cc(OC)ccc1OCc2ccc(nc2)C(=O)OC
InChi:	InChI=1S/C16H17NO4/c1-11-8-13(19-2)5-7-15(11)21-10-12-4-6-14(17-9-12)16(18)20-3/h4-9H,10H2,1-3H3
Definition date:	2020-06-12
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	methyl 5-[(4-methoxy-2-methylphenoxy)methyl]pyridine-2-carboxylate

V2D

V2D
Name:	methyl 2-[(3-hydroxy-2-methylphenoxy)methyl]pyridine-3-carboxylate
Formula:	C15 H15 N O4
SMILES:	Cc1c(cccc1OCc2ncccc2C(OC)=O)O
InChi:	InChI=1S/C15H15NO4/c1-10-13(17)6-3-7-14(10)20-9-12-11(15(18)19-2)5-4-8-16-12/h3-8,17H,9H2,1-2H3
Definition date:	2020-06-18
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	methyl 2-[(3-hydroxy-2-methylphenoxy)methyl]pyridine-3-carboxylate

V2G

V2G
Name:	2-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]amino]ethanoic acid
Formula:	C12 H17 N6 O8 P
SMILES:	N(CC(O)=O)P(O)(=O)OCC1OC(C(C1O)O)n2cnc3c2ncnc3N
InChi:	InChI=1S/C12H17N6O8P/c13-10-7-11(15-3-14-10)18(4-16-7)12-9(22)8(21)5(26-12)2-25-27(23,24)17-1-6(19)20/h3-5,8-9,12,21-22H,1-2H2,(H,19,20)(H2,13,14,15)(H2,17,23,24)/t5-,8-,9-,12-/m1/s1
Definition date:	2020-06-19
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]amino}acetic acid (non-preferred name)

V4M

V4M
Name:	2-(4-chlorophenyl)-N-({2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-5-yl}methyl)-2,2-difluoroacetamide
Formula:	C22 H18 Cl F2 N3 O4
SMILES:	c2cc4C(N(C1CCC(NC1=O)=O)Cc4cc2CNC(C(F)(F)c3ccc(cc3)Cl)=O)=O
InChi:	InChI=1S/C22H18ClF2N3O4/c23-15-4-2-14(3-5-15)22(24,25)21(32)26-10-12-1-6-16-13(9-12)11-28(20(16)31)17-7-8-18(29)27-19(17)30/h1-6,9,17H,7-8,10-11H2,(H,26,32)(H,27,29,30)/t17-/m0/s1
Definition date:	2020-06-26
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	2-(4-chlorophenyl)-N-({2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-5-yl}methyl)-2,2-difluoroacetamide

VEG

VEG
Name:	ethyl N-[(2R)-2-[(4-tert-butylphenyl)(propanoyl)amino]-2-(pyridin-3-yl)acetyl]-beta-alaninate
Formula:	C25 H33 N3 O4
SMILES:	N(c1ccc(C(C)(C)C)cc1)(C(C(NCCC(OCC)=O)=O)c2cnccc2)C(=O)CC
InChi:	InChI=1S/C25H33N3O4/c1-6-21(29)28(20-12-10-19(11-13-20)25(3,4)5)23(18-9-8-15-26-17-18)24(31)27-16-14-22(30)32-7-2/h8-13,15,17,23H,6-7,14,16H2,1-5H3,(H,27,31)/t23-/m1/s1
Definition date:	2020-08-05
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	ethyl N-[(2R)-2-[(4-tert-butylphenyl)(propanoyl)amino]-2-(pyridin-3-yl)acetyl]-beta-alaninate

VEJ

VEJ
Name:	N-(4-tert-butylphenyl)-N-[(1R)-2-[(3-methoxypropyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
Formula:	C24 H33 N3 O3
SMILES:	N(CCCOC)C(=O)C(N(c1ccc(cc1)C(C)(C)C)C(CC)=O)c2cnccc2
InChi:	InChI=1S/C24H33N3O3/c1-6-21(28)27(20-12-10-19(11-13-20)24(2,3)4)22(18-9-7-14-25-17-18)23(29)26-15-8-16-30-5/h7,9-14,17,22H,6,8,15-16H2,1-5H3,(H,26,29)/t22-/m1/s1
Definition date:	2020-08-05
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	N-(4-tert-butylphenyl)-N-[(1R)-2-[(3-methoxypropyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide

VEM

VEM
Name:	N-(4-tert-butylphenyl)-N-[(1R)-2-[(2-methoxyethyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
Formula:	C23 H31 N3 O3
SMILES:	N(CCOC)C(=O)C(c1cccnc1)N(c2ccc(cc2)C(C)(C)C)C(=O)CC
InChi:	InChI=1S/C23H31N3O3/c1-6-20(27)26(19-11-9-18(10-12-19)23(2,3)4)21(17-8-7-13-24-16-17)22(28)25-14-15-29-5/h7-13,16,21H,6,14-15H2,1-5H3,(H,25,28)/t21-/m1/s1
Definition date:	2020-08-05
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	N-(4-tert-butylphenyl)-N-[(1R)-2-[(2-methoxyethyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide

VEP

VEP
Name:	N-(4-tert-butylphenyl)-N-[(1R)-2-[(oxan-4-yl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
Formula:	C25 H33 N3 O3
SMILES:	N(C1CCOCC1)C(=O)C(c2cccnc2)N(c3ccc(cc3)C(C)(C)C)C(=O)CC
InChi:	InChI=1S/C25H33N3O3/c1-5-22(29)28(21-10-8-19(9-11-21)25(2,3)4)23(18-7-6-14-26-17-18)24(30)27-20-12-15-31-16-13-20/h6-11,14,17,20,23H,5,12-13,15-16H2,1-4H3,(H,27,30)/t23-/m1/s1
Definition date:	2020-08-05
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	N-(4-tert-butylphenyl)-N-[(1R)-2-[(oxan-4-yl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide

VEV

VEV
Name:	N-(4-tert-butylphenyl)-N-[(1R)-2-(methylamino)-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
Formula:	C21 H27 N3 O2
SMILES:	N(C)C(=O)C(c1cnccc1)N(c2ccc(cc2)C(C)(C)C)C(CC)=O
InChi:	InChI=1S/C21H27N3O2/c1-6-18(25)24(17-11-9-16(10-12-17)21(2,3)4)19(20(26)22-5)15-8-7-13-23-14-15/h7-14,19H,6H2,1-5H3,(H,22,26)/t19-/m1/s1
Definition date:	2020-08-05
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	N-(4-tert-butylphenyl)-N-[(1R)-2-(methylamino)-2-oxo-1-(pyridin-3-yl)ethyl]propanamide

VEY

VEY
Name:	N-(4-tert-butylphenyl)-N-[(1R)-2-(ethylamino)-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
Formula:	C22 H29 N3 O2
SMILES:	N(c1ccc(C(C)(C)C)cc1)(C(CC)=O)C(c2cccnc2)C(NCC)=O
InChi:	InChI=1S/C22H29N3O2/c1-6-19(26)25(18-12-10-17(11-13-18)22(3,4)5)20(21(27)24-7-2)16-9-8-14-23-15-16/h8-15,20H,6-7H2,1-5H3,(H,24,27)/t20-/m1/s1
Definition date:	2020-08-05
Last modified:	2020-11-27
Release date:	2020-12-02
Identifier:	N-(4-tert-butylphenyl)-N-[(1R)-2-(ethylamino)-2-oxo-1-(pyridin-3-yl)ethyl]propanamide

21G

21G
Name:	(2S,3S)-3-[[5-fluoranyl-2-(5-fluoranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
Formula:	C20 H19 F2 N5 O2
SMILES:	O=C(O)C5C1CCC(CC1)C5Nc2nc(ncc2F)c4c3cc(F)cnc3nc4
InChi:	InChI=1S/C20H19F2N5O2/c21-11-5-12-13(7-24-17(12)23-6-11)18-25-8-14(22)19(27-18)26-16-10-3-1-9(2-4-10)15(16)20(28)29/h5-10,15-16H,1-4H2,(H,23,24)(H,28,29)(H,25,26,27)/t9-,10+,15-,16-/m0/s1
Synonyms:	3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
Definition date:	2014-03-03
Last modified:	2020-11-26
Release date:	2014-07-30
Identifier:	(1R,2S,3S,4R)-3-{[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino}bicyclo[2.2.2]octane-2-carboxylic acid

Z8I

Z8I
Name:	(3R,5S)-3-fluoro-5-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one
Formula:	C30 H29 F9 N2 O5 S
SMILES:	C2CN(C(=O)C1N(C(C(C1)F)=O)CC(O)(C)C)C3CCc5cc(C(C(F)(F)F)(F)C(F)(F)F)ccc5C23S(c4ccc(cc4)F)(=O)=O
InChi:	InChI=1S/C30H29F9N2O5S/c1-26(2,44)15-41-22(14-21(32)24(41)42)25(43)40-12-11-27(47(45,46)19-7-5-18(31)6-8-19)20-9-4-17(13-16(20)3-10-23(27)40)28(33,29(34,35)36)30(37,38)39/h4-9,13,21-23,44H,3,10-12,14-15H2,1-2H3/t21-,22+,23-,27-/m1/s1
Definition date:	2020-08-31
Last modified:	2020-11-20
Release date:	2020-11-25
Identifier:	(3R,5S)-3-fluoro-5-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one

G2O

G2O
Name:	Chlorophyll A ester
Formula:	C55 H70 Mg N4 O5
SMILES:	CCC1=C(C)C2=NC1=Cc3n4[Mg][N]5C(=CC6=NC(=C7[CH](C(=O)OC)C(=O)c(c3C)c47)[CH](CCC(=O)OCC=C(C)CC=C[CH](C)CCC[CH](C)CCCC(C)C)[CH]6C)C(=C(C=C)C5=C2)C
InChi:	InChI=1S/C55H71N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42
Definition date:	2020-07-09
Last modified:	2020-11-20
Release date:	2020-11-25

W4M

W4M
Name:	(hydroxy{(1S)-1-(methylsulfanyl)-2-[5-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)-1H-benzotriazol-1-yl]ethyl}amino)methanol
Formula:	C23 H27 N5 O3 S
SMILES:	c2(cc1c(n(CC(SC)N(O)CO)nn1)cc2)C#Cc4ccc(CN3CCOCC3)cc4
InChi:	InChI=1S/C23H27N5O3S/c1-32-23(28(30)17-29)16-27-22-9-8-19(14-21(22)24-25-27)5-2-18-3-6-20(7-4-18)15-26-10-12-31-13-11-26/h3-4,6-9,14,23,29-30H,10-13,15-17H2,1H3/t23-/m0/s1
Definition date:	2020-09-29
Last modified:	2020-11-20
Release date:	2020-11-25
Identifier:	(hydroxy{(1S)-1-(methylsulfanyl)-2-[5-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)-1H-benzotriazol-1-yl]ethyl}amino)methanol

W4P

W4P
Name:	N-hydroxy-N-[(1S)-2-{5-[(4-{[2-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)ethynyl]-1H-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide
Formula:	C23 H22 N6 O3 S
SMILES:	c2(cc1c(n(CC(SC)N(O)C=O)nn1)cc2)C#Cc4ccc(Cn3ccnc3CO)cc4
InChi:	InChI=1S/C23H22N6O3S/c1-33-23(29(32)16-31)14-28-21-9-8-18(12-20(21)25-26-28)5-2-17-3-6-19(7-4-17)13-27-11-10-24-22(27)15-30/h3-4,6-12,16,23,30,32H,13-15H2,1H3/t23-/m0/s1
Definition date:	2020-09-29
Last modified:	2020-11-20
Release date:	2020-11-25
Identifier:	N-hydroxy-N-[(1S)-2-{5-[(4-{[2-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)ethynyl]-1H-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide

W8P

W8P
Name:	N-hydroxy-N-[(1R)-2-{5-[(4-{[2-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)ethynyl]-1H-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide
Formula:	C23 H22 N6 O3 S
SMILES:	c2(ccc1n(CC(SC)N(O)C=O)nnc1c2)C#Cc4ccc(Cn3ccnc3CO)cc4
InChi:	InChI=1S/C23H22N6O3S/c1-33-23(29(32)16-31)14-28-21-9-8-18(12-20(21)25-26-28)5-2-17-3-6-19(7-4-17)13-27-11-10-24-22(27)15-30/h3-4,6-12,16,23,30,32H,13-15H2,1H3/t23-/m1/s1
Definition date:	2020-09-30
Last modified:	2020-11-20
Release date:	2020-11-25
Identifier:	N-hydroxy-N-[(1R)-2-{5-[(4-{[2-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)ethynyl]-1H-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide

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