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PDB Info pages Status search Chemie search: 36426 results BIRD

O3K

O3K
Name:	2-bromanyl-N-decyl-ethanamide
Formula:	C12 H24 Br N O
SMILES:	CCCCCCCCCCNC(=O)CBr
InChi:	InChI=1S/C12H24BrNO/c1-2-3-4-5-6-7-8-9-10-14-12(15)11-13/h2-11H2,1H3,(H,14,15)
Synonyms:	2-bromo-N-decyl acetamide (C10)
Definition date:	2020-01-23
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	2-bromanyl-~{N}-decyl-ethanamide

XL0

XL0
Name:	(7Z,19R,22S,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacos-7-en-19-yl (9Z)-octadec-9-enoate
Formula:	C40 H75 O10 P
SMILES:	O=C(OC(COP(O)(=O)OCC(O)CO)COC(=O)CCCCCCC/C=CCCCCCC)CCCCCCC/C=CCCCCCCCC
InChi:	InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h14,16-18,37-38,41-42H,3-13,15,19-36H2,1-2H3,(H,45,46)/b16-14-,18-17-/t37-,38-/m1/s1
Definition date:	2022-11-28
Last modified:	2024-03-08
Release date:	2024-03-13
Identifier:	(7Z,19R,22S,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacos-7-en-19-yl (9Z)-octadec-9-enoate

VB0

VB0
Name:	5-(2-cyclopropylethynyl)-6-(2-fluorophenyl)pyrimidine-2,4-diamine
Formula:	C15 H13 F N4
SMILES:	Nc1nc(N)c(C#CC2CC2)c(n1)c3ccccc3F
InChi:	InChI=1S/C15H13FN4/c16-12-4-2-1-3-10(12)13-11(8-7-9-5-6-9)14(17)20-15(18)19-13/h1-4,9H,5-6H2,(H4,17,18,19,20)
Definition date:	2023-03-01
Last modified:	2024-03-08
Release date:	2024-03-13
Identifier:	5-(2-cyclopropylethynyl)-6-(2-fluorophenyl)pyrimidine-2,4-diamine

XMO

XMO
Name:	N-hydroxy-5'-O-(2-methylpropanoyl)cytidine
Formula:	C13 H19 N3 O7
SMILES:	CC(C)C(=O)OCC1OC(N2C=CC(=NC2=O)NO)C(O)C1O
InChi:	InChI=1S/C13H19N3O7/c1-6(2)12(19)22-5-7-9(17)10(18)11(23-7)16-4-3-8(15-21)14-13(16)20/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,20)/t7-,9-,10-,11-/m1/s1
Synonyms:	Molnupiravir
Definition date:	2023-08-30
Last modified:	2024-03-08
Release date:	2024-03-13
Identifier:	N-hydroxy-5'-O-(2-methylpropanoyl)cytidine

VBJ

VBJ
Name:	~{N}-[3-[2,6-bis(azanyl)-5-(2-cyclopropylethynyl)pyrimidin-4-yl]phenyl]methanesulfonamide
Formula:	C16 H17 N5 O2 S
SMILES:	C[S](=O)(=O)Nc1cccc(c1)c2nc(N)nc(N)c2C#CC3CC3
InChi:	InChI=1S/C16H17N5O2S/c1-24(22,23)21-12-4-2-3-11(9-12)14-13(8-7-10-5-6-10)15(17)20-16(18)19-14/h2-4,9-10,21H,5-6H2,1H3,(H4,17,18,19,20)
Definition date:	2023-03-01
Last modified:	2024-03-08
Release date:	2024-03-13
Identifier:	~{N}-[3-[2,6-bis(azanyl)-5-(2-cyclopropylethynyl)pyrimidin-4-yl]phenyl]methanesulfonamide

WRI

WRI
Name:	(7M)-7-[(9S)-9-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-4-methylquinolin-2-amine
Formula:	C21 H23 N3
SMILES:	NC1CCCCc2ccc(cc21)c1cc2nc(N)cc(C)c2cc1
InChi:	InChI=1S/C21H23N3/c1-13-10-21(23)24-20-12-16(8-9-17(13)20)15-7-6-14-4-2-3-5-19(22)18(14)11-15/h6-12,19H,2-5,22H2,1H3,(H2,23,24)/t19-/m0/s1
Definition date:	2023-10-10
Last modified:	2024-03-08
Release date:	2024-03-13
Identifier:	(7M)-7-[(9S)-9-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-4-methylquinolin-2-amine

Y63

Y63
Name:	4-{(1R,5S)-3-[(7P)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl}-4-oxobutanoic acid
Formula:	C37 H37 F N6 O4
SMILES:	O=C(O)CCC(=O)N1C2CCC1CN(C2)c1nc(nc2c(F)c(ncc21)c1cccc2cccc(C#C)c21)OCC12CCCN2CCC1
InChi:	InChI=1S/C37H37FN6O4/c1-2-23-7-3-8-24-9-4-10-27(31(23)24)33-32(38)34-28(19-39-33)35(41-36(40-34)48-22-37-15-5-17-43(37)18-6-16-37)42-20-25-11-12-26(21-42)44(25)29(45)13-14-30(46)47/h1,3-4,7-10,19,25-26H,5-6,11-18,20-22H2,(H,46,47)/t25-,26+
Definition date:	2023-06-12
Last modified:	2024-03-08
Release date:	2024-03-13
Identifier:	4-{(1R,5S)-3-[(7P)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl}-4-oxobutanoic acid

WTE

WTE
Name:	N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-[(2S,3Z)-1-[(2S)-oxolan-2-yl]-3-(2-oxooxolan-3-ylidene)propan-2-yl]-L-leucinamide
Formula:	C34 H42 F N3 O7
SMILES:	Fc1ccc(cc1)CC(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCCO1)C=C1CCOC1=O
InChi:	InChI=1S/C34H42FN3O7/c1-22(2)17-29(31(39)36-27(20-28-9-6-15-43-28)19-25-14-16-44-33(25)41)37-32(40)30(18-23-10-12-26(35)13-11-23)38-34(42)45-21-24-7-4-3-5-8-24/h3-5,7-8,10-13,19,22,27-30H,6,9,14-18,20-21H2,1-2H3,(H,36,39)(H,37,40)(H,38,42)/b25-19-/t27-,28+,29+,30+/m1/s1
Synonyms:	GSK4365096A
Definition date:	2023-10-12
Last modified:	2024-03-08
Release date:	2024-03-13
Identifier:	N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-[(2S,3Z)-1-[(2S)-oxolan-2-yl]-3-(2-oxooxolan-3-ylidene)propan-2-yl]-L-leucinamide

VF6

VF6
Name:	~{N}-[4-[2,6-bis(azanyl)-5-(2-cyclopropylethyl)pyrimidin-4-yl]phenyl]ethanamide
Formula:	C17 H21 N5 O
SMILES:	CC(=O)Nc1ccc(cc1)c2nc(N)nc(N)c2CCC3CC3
InChi:	InChI=1S/C17H21N5O/c1-10(23)20-13-7-5-12(6-8-13)15-14(9-4-11-2-3-11)16(18)22-17(19)21-15/h5-8,11H,2-4,9H2,1H3,(H,20,23)(H4,18,19,21,22)
Definition date:	2023-03-06
Last modified:	2024-03-08
Release date:	2024-03-13
Identifier:	~{N}-[4-[2,6-bis(azanyl)-5-(2-cyclopropylethyl)pyrimidin-4-yl]phenyl]ethanamide

VFF

VFF
Name:	methyl 4-[2,6-bis(azanyl)-5-(2-cyclopropylethynyl)pyrimidin-4-yl]benzoate
Formula:	C17 H16 N4 O2
SMILES:	COC(=O)c1ccc(cc1)c2nc(N)nc(N)c2C#CC3CC3
InChi:	InChI=1S/C17H16N4O2/c1-23-16(22)12-7-5-11(6-8-12)14-13(9-4-10-2-3-10)15(18)21-17(19)20-14/h5-8,10H,2-3H2,1H3,(H4,18,19,20,21)
Definition date:	2023-03-06
Last modified:	2024-03-08
Release date:	2024-03-13
Identifier:	methyl 4-[2,6-bis(azanyl)-5-(2-cyclopropylethynyl)pyrimidin-4-yl]benzoate

VFU

VFU
Name:	5-[(~{E})-2-cyclopropylethenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
Formula:	C16 H15 F3 N4
SMILES:	Nc1nc(N)c(C=CC2CC2)c(n1)c3ccc(cc3)C(F)(F)F
InChi:	InChI=1S/C16H15F3N4/c17-16(18,19)11-6-4-10(5-7-11)13-12(8-3-9-1-2-9)14(20)23-15(21)22-13/h3-9H,1-2H2,(H4,20,21,22,23)/b8-3+
Definition date:	2023-03-06
Last modified:	2024-03-08
Release date:	2024-03-13
Identifier:	5-[(~{E})-2-cyclopropylethenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

ZF9

ZF9
Name:	adenosine 5'-hexaphosphate
Formula:	C10 H19 N5 O22 P6
SMILES:	O=P(O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChi:	InChI=1S/C10H19N5O22P6/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(32-10)1-31-39(21,22)34-41(25,26)36-43(29,30)37-42(27,28)35-40(23,24)33-38(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Definition date:	2023-03-09
Last modified:	2024-03-08
Release date:	2024-03-13
Identifier:	5'-O-[(R)-hydroxy{[(R)-hydroxy{[(S)-hydroxy{[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]adenosine

VH6

VH6
Name:	Plerixafor
Formula:	C28 H54 N8
SMILES:	C1NCCCNCCN(Cc2ccc(CN3CCCNCCNCCCNCC3)cc2)CCCNC1
InChi:	InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2
Synonyms:	1,1'-[1,4-phenylenebis(methylene)]bis(1,4,8,11-tetraazacyclotetradecane)
Definition date:	2023-09-12
Last modified:	2024-03-08
Release date:	2024-03-13
Identifier:	1,1'-[1,4-phenylenebis(methylene)]bis(1,4,8,11-tetraazacyclotetradecane)

XUC

XUC
Name:	2-[4-[(2~{R})-2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]piperidin-1-yl]pyridine
Formula:	C21 H26 Cl N3
SMILES:	Clc1ccc(C[CH]2CCCN2C3CCN(CC3)c4ccccn4)cc1
InChi:	InChI=1S/C21H26ClN3/c22-18-8-6-17(7-9-18)16-20-4-3-13-25(20)19-10-14-24(15-11-19)21-5-1-2-12-23-21/h1-2,5-9,12,19-20H,3-4,10-11,13-16H2/t20-/m1/s1
Definition date:	2023-11-13
Last modified:	2024-03-08
Release date:	2024-03-13
Identifier:	2-[4-[(2~{R})-2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]piperidin-1-yl]pyridine

XUF

XUF
Name:	~{N}-[2-(4-bromophenyl)ethyl]-~{N}-(2-methoxyethyl)-1-(1,3-thiazol-2-yl)piperidin-4-amine
Formula:	C19 H26 Br N3 O S
SMILES:	COCCN(CCc1ccc(Br)cc1)C2CCN(CC2)c3sccn3
InChi:	InChI=1S/C19H26BrN3OS/c1-24-14-13-22(10-6-16-2-4-17(20)5-3-16)18-7-11-23(12-8-18)19-21-9-15-25-19/h2-5,9,15,18H,6-8,10-14H2,1H3
Definition date:	2023-11-13
Last modified:	2024-03-08
Release date:	2024-03-13
Identifier:	~{N}-[2-(4-bromophenyl)ethyl]-~{N}-(2-methoxyethyl)-1-(1,3-thiazol-2-yl)piperidin-4-amine

YW5

YW5
Name:	2-[(R)-(1H-benzimidazol-2-yl)(3-fluorophenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-2,3-dihydro-1H-isoindol-1-one
Formula:	C34 H31 F N4 O
SMILES:	CN1CCC(CC1)c1ccc(cc1)c1ccc2CN(C(c3cccc(F)c3)c3nc4ccccc4[NH]3)C(=O)c2c1
InChi:	InChI=1S/C34H31FN4O/c1-38-17-15-24(16-18-38)22-9-11-23(12-10-22)25-13-14-27-21-39(34(40)29(27)20-25)32(26-5-4-6-28(35)19-26)33-36-30-7-2-3-8-31(30)37-33/h2-14,19-20,24,32H,15-18,21H2,1H3,(H,36,37)/t32-/m1/s1
Definition date:	2023-02-27
Last modified:	2024-03-08
Release date:	2024-03-13
Identifier:	2-[(R)-(1H-benzimidazol-2-yl)(3-fluorophenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-2,3-dihydro-1H-isoindol-1-one

XZ0

XZ0
Name:	(2~{S},5~{S})-4-[1-(4-chloranylpyridin-2-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methyl-morpholine
Formula:	C22 H27 Cl2 N3 O
SMILES:	C[CH]1CN(C2CCN(CC2)c3cc(Cl)ccn3)[CH](CO1)Cc4ccc(Cl)cc4
InChi:	InChI=1S/C22H27Cl2N3O/c1-16-14-27(21(15-28-16)12-17-2-4-18(23)5-3-17)20-7-10-26(11-8-20)22-13-19(24)6-9-25-22/h2-6,9,13,16,20-21H,7-8,10-12,14-15H2,1H3/t16-,21-/m0/s1
Definition date:	2023-11-14
Last modified:	2024-03-08
Release date:	2024-03-13
Identifier:	(2~{S},5~{S})-4-[1-(4-chloranylpyridin-2-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methyl-morpholine

WK2

WK2
Name:	(7M)-4-methyl-7-(4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinolin-2-amine
Formula:	C20 H21 N3 O
SMILES:	Nc1nc2cc(ccc2c(C)c1)c1ccc2OCCN(C)Cc2c1
InChi:	InChI=1S/C20H21N3O/c1-13-9-20(21)22-18-11-15(3-5-17(13)18)14-4-6-19-16(10-14)12-23(2)7-8-24-19/h3-6,9-11H,7-8,12H2,1-2H3,(H2,21,22)
Definition date:	2023-10-05
Last modified:	2024-03-08
Release date:	2024-03-13
Identifier:	(7M)-4-methyl-7-(4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinolin-2-amine

V7R

V7R
Name:	4-azanyl-~{N}-(4-oxidanylcyclohexyl)benzenesulfonamide
Formula:	C12 H18 N2 O3 S
SMILES:	Nc1ccc(cc1)[S](=O)(=O)N[CH]2CC[CH](O)CC2
InChi:	InChI=1S/C12H18N2O3S/c13-9-1-7-12(8-2-9)18(16,17)14-10-3-5-11(15)6-4-10/h1-2,7-8,10-11,14-15H,3-6,13H2/t10-,11-
Definition date:	2023-02-24
Last modified:	2024-03-08
Release date:	2024-03-13
Identifier:	4-azanyl-~{N}-(4-oxidanylcyclohexyl)benzenesulfonamide

SYI

SYI
Name:	6-[diethylcarbamoyl(methyl)amino]-N-(1-methyl-1,2,3,4-tetrazol-5-yl)-2-(trifluoromethyl)pyridine-3-carboxamide
Formula:	C15 H19 F3 N8 O2
SMILES:	CCN(CC)C(=O)N(C)c1ccc(C(=O)Nc2nnnn2C)c(n1)C(F)(F)F
InChi:	InChI=1S/C15H19F3N8O2/c1-5-26(6-2)14(28)24(3)10-8-7-9(11(19-10)15(16,17)18)12(27)20-13-21-22-23-25(13)4/h7-8H,5-6H2,1-4H3,(H,20,21,23,27)
Definition date:	2023-04-19
Last modified:	2024-03-08
Release date:	2024-03-13
Identifier:	6-[diethylcarbamoyl(methyl)amino]-~{N}-(1-methyl-1,2,3,4-tetrazol-5-yl)-2-(trifluoromethyl)pyridine-3-carboxamide

U56

U56
Name:	N-hydroxycytidine
Formula:	C9 H13 N3 O6
SMILES:	ONC1=NC(=O)N(C=C1)C1OC(CO)C(O)C1O
InChi:	InChI=1S/C9H13N3O6/c13-3-4-6(14)7(15)8(18-4)12-2-1-5(11-17)10-9(12)16/h1-2,4,6-8,13-15,17H,3H2,(H,10,11,16)/t4-,6-,7-,8-/m1/s1
Definition date:	2023-08-30
Last modified:	2024-03-08
Release date:	2024-03-13
Identifier:	N-hydroxycytidine

U7I

U7I
Name:	2'-deoxy-2'-fluoro-2'-methyluridine
Formula:	C10 H13 F N2 O5
SMILES:	O=C1NC(=O)N(C=C1)C1OC(CO)C(O)C1(C)F
InChi:	InChI=1S/C10H13FN2O5/c1-10(11)7(16)5(4-14)18-8(10)13-3-2-6(15)12-9(13)17/h2-3,5,7-8,14,16H,4H2,1H3,(H,12,15,17)/t5-,7-,8-,10-/m1/s1
Synonyms:	PSI-6206
Definition date:	2023-08-30
Last modified:	2024-03-08
Release date:	2024-03-13
Identifier:	2'-deoxy-2'-fluoro-2'-methyluridine

A1D6J

A1D6J
Name:	2,4-dimethyl-6-[6-(oxan-4-yl)-1-[(1~{S})-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]pyridazin-3-one
Formula:	C25 H27 N5 O2
SMILES:	C[CH](n1c2cc(ncc2nc1C3=NN(C)C(=O)C(=C3)C)C4CCOCC4)c5ccccc5
InChi:	InChI=1S/C25H27N5O2/c1-16-13-21(28-29(3)25(16)31)24-27-22-15-26-20(19-9-11-32-12-10-19)14-23(22)30(24)17(2)18-7-5-4-6-8-18/h4-8,13-15,17,19H,9-12H2,1-3H3/t17-/m0/s1
Synonyms:	BRD4 Inhibitor-10
Definition date:	2024-03-01
Last modified:	2024-03-08
Release date:	2024-03-13
Identifier:	2,4-dimethyl-6-[6-(oxan-4-yl)-1-[(1~{S})-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]pyridazin-3-one

A1H3G

A1H3G
Name:	2'-DEOXYADENOSINE-5'-MONOPHOSPHATE (protonated at N1)
Formula:	C10 H15 N5 O6 P
SMILES:	Nc1[nH+]cnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3
InChi:	InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/p+1/t5-,6+,7+/m0/s1
Definition date:	2024-02-05
Last modified:	2024-03-08
Release date:	2024-03-13
Identifier:	[(2~{R},3~{S},5~{R})-5-(6-azanylpurin-1-ium-9-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

A1ACI

A1ACI
Name:	N-acetyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[(4P)-4-(1H-pyrazol-3-yl)naphthalen-1-yl]methyl}-L-prolinamide
Formula:	C27 H33 N5 O4
SMILES:	CC(C)(C)C(NC(C)=O)C(=O)N1CC(O)CC1C(=O)NCc1ccc(c2cc[NH]n2)c2ccccc12
InChi:	InChI=1S/C27H33N5O4/c1-16(33)30-24(27(2,3)4)26(36)32-15-18(34)13-23(32)25(35)28-14-17-9-10-21(22-11-12-29-31-22)20-8-6-5-7-19(17)20/h5-12,18,23-24,34H,13-15H2,1-4H3,(H,28,35)(H,29,31)(H,30,33)/t18-,23+,24-/m1/s1
Definition date:	2024-01-12
Last modified:	2024-03-08
Release date:	2024-03-13
Identifier:	N-acetyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[(4P)-4-(1H-pyrazol-3-yl)naphthalen-1-yl]methyl}-L-prolinamide

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數據於2024-07-10公開中

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