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PDB Info pages Status search Chemie search: 43859 results BIRD

A1AOY

A1AOY
Name:	5-fluoro-3-methyl-N-[4-(pyridin-4-yl)-2-(trifluoromethyl)phenyl]-1-benzothiophene-2-sulfonamide
Formula:	C21 H14 F4 N2 O2 S2
SMILES:	FC(F)(F)c1cc(ccc1NS(=O)(=O)c1sc2ccc(F)cc2c1C)c1ccncc1
InChi:	InChI=1S/C21H14F4N2O2S2/c1-12-16-11-15(22)3-5-19(16)30-20(12)31(28,29)27-18-4-2-14(10-17(18)21(23,24)25)13-6-8-26-9-7-13/h2-11,27H,1H3
Definition date:	2024-04-19
Last modified:	2025-02-28
Release date:	2025-03-05
Identifier:	5-fluoro-3-methyl-N-[4-(pyridin-4-yl)-2-(trifluoromethyl)phenyl]-1-benzothiophene-2-sulfonamide

A1AOZ

A1AOZ
Name:	(5S)-3-[(S)-[5-fluoro-3-(propan-2-yl)-1H-indol-2-yl](phenyl)methyl]-4-hydroxy-5-(propan-2-yl)-1,5-dihydro-2H-pyrrol-2-one
Formula:	C25 H27 F N2 O2
SMILES:	OC1=C(C(c2ccccc2)c2[NH]c3ccc(F)cc3c2C(C)C)C(=O)NC1C(C)C
InChi:	InChI=1S/C25H27FN2O2/c1-13(2)19-17-12-16(26)10-11-18(17)27-23(19)20(15-8-6-5-7-9-15)21-24(29)22(14(3)4)28-25(21)30/h5-14,20,22,27,29H,1-4H3,(H,28,30)/t20-,22+/m0/s1
Definition date:	2024-04-19
Last modified:	2025-02-28
Release date:	2025-03-05
Identifier:	(5S)-3-[(S)-[5-fluoro-3-(propan-2-yl)-1H-indol-2-yl](phenyl)methyl]-4-hydroxy-5-(propan-2-yl)-1,5-dihydro-2H-pyrrol-2-one

A1H4V

A1H4V
Name:	(2~{R},4~{R})-5,5-dimethyl-2-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-1,3-thiazolidine-4-carboxylic acid
Formula:	C13 H19 N2 O7 P S
SMILES:	Cc1ncc(CO[P](O)(O)=O)c([CH]2N[CH](C(O)=O)C(C)(C)S2)c1O
InChi:	InChI=1S/C13H19N2O7PS/c1-6-9(16)8(7(4-14-6)5-22-23(19,20)21)11-15-10(12(17)18)13(2,3)24-11/h4,10-11,15-16H,5H2,1-3H3,(H,17,18)(H2,19,20,21)/t10-,11-/m1/s1
Definition date:	2024-02-19
Last modified:	2025-02-28
Release date:	2025-03-05
Identifier:	(2~{R},4~{R})-5,5-dimethyl-2-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-1,3-thiazolidine-4-carboxylic acid

A1H5F

A1H5F
Name:	2-chloranyl-1-[8-[3-fluoranyl-4-(trifluoromethyl)phenyl]sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]ethanone
Formula:	C15 H15 Cl F4 N2 O4 S
SMILES:	Fc1cc(ccc1C(F)(F)F)[S](=O)(=O)N2CCOC3(CN(C3)C(=O)CCl)C2
InChi:	InChI=1S/C15H15ClF4N2O4S/c16-6-13(23)21-7-14(8-21)9-22(3-4-26-14)27(24,25)10-1-2-11(12(17)5-10)15(18,19)20/h1-2,5H,3-4,6-9H2
Definition date:	2024-02-28
Last modified:	2025-02-28
Release date:	2025-03-05
Identifier:	2-chloranyl-1-[8-[3-fluoranyl-4-(trifluoromethyl)phenyl]sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]ethanone

A1H6R

A1H6R
Name:	(~{S})-[(7~{a}~{R})-2-cyclopentyl-5,6,7,7~{a}-tetrahydroimidazo[5,1-b][1,3]thiazol-3-yl]-cyclohexyl-methanol
Formula:	C17 H28 N2 O S
SMILES:	O[CH](C1CCCCC1)C2=C(S[CH]3CNCN23)C4CCCC4
InChi:	InChI=1S/C17H28N2OS/c20-16(12-6-2-1-3-7-12)15-17(13-8-4-5-9-13)21-14-10-18-11-19(14)15/h12-14,16,18,20H,1-11H2/t14-,16+/m1/s1
Definition date:	2024-03-26
Last modified:	2025-02-28
Release date:	2025-03-05
Identifier:	(~{S})-[(7~{a}~{R})-2-cyclopentyl-5,6,7,7~{a}-tetrahydroimidazo[5,1-b][1,3]thiazol-3-yl]-cyclohexyl-methanol

A1H6U

A1H6U
Name:	(~{S})-cyclohexyl(imidazo[1,5-a]pyridin-5-yl)methanol
Formula:	C14 H18 N2 O
SMILES:	O[CH](C1CCCCC1)c2cccc3cncn23
InChi:	InChI=1S/C14H18N2O/c17-14(11-5-2-1-3-6-11)13-8-4-7-12-9-15-10-16(12)13/h4,7-11,14,17H,1-3,5-6H2
Definition date:	2024-03-26
Last modified:	2025-02-28
Release date:	2025-03-05
Identifier:	(~{S})-cyclohexyl(imidazo[1,5-a]pyridin-5-yl)methanol

A1H6V

A1H6V
Name:	(~{R})-(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-[1-(1~{H}-indol-5-yl)-1,2,3-triazol-4-yl]methanol
Formula:	C19 H16 N6 O S
SMILES:	O[CH](c1cn(nn1)c2ccc3[nH]ccc3c2)c4n5cncc5sc4C6CC6
InChi:	InChI=1S/C19H16N6OS/c26-18(17-19(11-1-2-11)27-16-8-20-10-24(16)17)15-9-25(23-22-15)13-3-4-14-12(7-13)5-6-21-14/h3-11,18,21,26H,1-2H2/t18-/m1/s1
Definition date:	2024-03-26
Last modified:	2025-02-28
Release date:	2025-03-05
Identifier:	(~{R})-(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-[1-(1~{H}-indol-5-yl)-1,2,3-triazol-4-yl]methanol

A1L0Q

A1L0Q
Name:	(2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-[4-[5-chloranyl-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
Formula:	C24 H19 Cl2 F5 N6 O4
SMILES:	Cc1nnc([CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cc(F)c(Cl)c(F)c4)n1c5cc(Cl)ccc5C(F)(F)F
InChi:	InChI=1S/C24H19Cl2F5N6O4/c1-9-32-34-23(37(9)16-6-11(25)2-3-12(16)24(29,30)31)22-21(40)19(20(39)17(8-38)41-22)36-7-15(33-35-36)10-4-13(27)18(26)14(28)5-10/h2-7,17,19-22,38-40H,8H2,1H3/t17-,19+,20+,21-,22-/m1/s1
Definition date:	2024-04-18
Last modified:	2025-02-28
Release date:	2025-03-05
Identifier:	(2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-[4-[5-chloranyl-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol

A1L0R

A1L0R
Name:	5-[(2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-bromanyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]-4-[5-chloranyl-2-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazole-3-thione
Formula:	C24 H19 Br Cl F5 N6 O4 S
SMILES:	CN1N=C([CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4ccc(Br)c(F)c4F)N(C1=S)c5cc(Cl)ccc5C(F)(F)F
InChi:	InChI=1S/C24H19BrClF5N6O4S/c1-35-23(42)37(14-6-9(26)2-4-11(14)24(29,30)31)22(33-35)21-20(40)18(19(39)15(8-38)41-21)36-7-13(32-34-36)10-3-5-12(25)17(28)16(10)27/h2-7,15,18-21,38-40H,8H2,1H3/t15-,18+,19+,20-,21-/m1/s1
Definition date:	2024-04-18
Last modified:	2025-02-28
Release date:	2025-03-05
Identifier:	5-[(2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-bromanyl-2,3-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]-4-[5-chloranyl-2-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazole-3-thione

A1L54

A1L54
Name:	Coumarin 153
Formula:	C16 H14 F3 N O2
SMILES:	FC(F)(F)C1=CC(=O)Oc2c3CCCN4CCCc(cc12)c34
InChi:	InChI=1S/C16H14F3NO2/c17-16(18,19)12-8-13(21)22-15-10-4-2-6-20-5-1-3-9(14(10)20)7-11(12)15/h7-8H,1-6H2
Synonyms:	6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),5,8-tetraen-4-one
Definition date:	2024-11-19
Last modified:	2025-02-28
Release date:	2025-03-05
Identifier:	6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),5,8-tetraen-4-one

A1BCU

A1BCU
Name:	(2R,3R,4R)-3,4-dihydroxy-5-oxooxan-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name)
Formula:	C14 H20 N2 O16 P2
SMILES:	O=C1C=CN(C(=O)N1)C1OC(COP(=O)(O)OP(=O)(O)OC2OCC(=O)C(O)C2O)C(O)C1O
InChi:	InChI=1S/C14H20N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,6,8-13,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t6-,8+,9-,10-,11-,12-,13-/m1/s1
Synonyms:	Uridine-diphosphate-4-keto-D-xylose
Definition date:	2024-10-06
Last modified:	2025-02-28
Release date:	2025-03-05
Identifier:	(2R,3R,4R)-3,4-dihydroxy-5-oxooxan-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name)

A1BLF

A1BLF
Name:	6-[(1-acetylazetidin-3-yl)amino]-N-[(2R)-2-hydroxy-2-{(3S)-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-3-yl}ethyl]-2-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide
Formula:	C32 H42 N8 O5
SMILES:	Cc1ncoc1COc1cc2CNC(Cc2cc1)C(O)CNC(=O)c1cc(NC2CN(C2)C(C)=O)nc(n1)N1CCC(C)CC1
InChi:	InChI=1S/C32H42N8O5/c1-19-6-8-39(9-7-19)32-37-27(12-30(38-32)36-24-15-40(16-24)21(3)41)31(43)34-14-28(42)26-11-22-4-5-25(10-23(22)13-33-26)44-17-29-20(2)35-18-45-29/h4-5,10,12,18-19,24,26,28,33,42H,6-9,11,13-17H2,1-3H3,(H,34,43)(H,36,37,38)/t26-,28+/m0/s1
Definition date:	2024-12-16
Last modified:	2025-02-28
Release date:	2025-03-05
Identifier:	6-[(1-acetylazetidin-3-yl)amino]-N-[(2R)-2-hydroxy-2-{(3S)-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-3-yl}ethyl]-2-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide

A1BLM

A1BLM
Name:	pemrametostat
Formula:	C24 H32 N6 O3
SMILES:	CC(=O)N1CCC(CC1)Nc1cc(ncn1)C(=O)NCC(O)CN1Cc2ccccc2CC1
InChi:	InChI=1S/C24H32N6O3/c1-17(31)30-10-7-20(8-11-30)28-23-12-22(26-16-27-23)24(33)25-13-21(32)15-29-9-6-18-4-2-3-5-19(18)14-29/h2-5,12,16,20-21,32H,6-11,13-15H2,1H3,(H,25,33)(H,26,27,28)/t21-/m0/s1
Synonyms:	GSK3326595
Definition date:	2024-12-16
Last modified:	2025-02-28
Release date:	2025-03-05
Identifier:	6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide

A1BM8

A1BM8
Name:	(5E)-5-({(5P)-5-[6-(4-acetylpiperazin-1-yl)-3-nitropyridin-2-yl]-2-fluorophenyl}methylidene)-1,3-thiazolidine-2,4-dione
Formula:	C21 H18 F N5 O5 S
SMILES:	O=C1NC(=O)SC1=Cc1cc(ccc1F)c1nc(ccc1N(=O)=O)N1CCN(CC1)C(C)=O
InChi:	InChI=1S/C21H18FN5O5S/c1-12(28)25-6-8-26(9-7-25)18-5-4-16(27(31)32)19(23-18)13-2-3-15(22)14(10-13)11-17-20(29)24-21(30)33-17/h2-5,10-11H,6-9H2,1H3,(H,24,29,30)/b17-11+
Definition date:	2025-01-02
Last modified:	2025-02-28
Release date:	2025-03-05
Identifier:	(5E)-5-({(5P)-5-[6-(4-acetylpiperazin-1-yl)-3-nitropyridin-2-yl]-2-fluorophenyl}methylidene)-1,3-thiazolidine-2,4-dione

A1AWY

A1AWY
Name:	3-bromo-3-oxopropanoic acid
Formula:	C3 H3 Br O3
SMILES:	BrC(=O)CC(=O)O
InChi:	InChI=1S/C3H3BrO3/c4-2(5)1-3(6)7/h1H2,(H,6,7)
Definition date:	2024-07-10
Last modified:	2025-02-28
Release date:	2025-03-05
Identifier:	3-bromo-3-oxopropanoic acid

A1A5V

A1A5V
Name:	(4S)-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-methyl-1-(propan-2-yl)-1H-imidazo[1,2-b]pyrazol-6-amine
Formula:	C19 H27 N7 O
SMILES:	COC1CCN(CC1)c1nccc(Nc2cc3n(c(C)cn3n2)C(C)C)n1
InChi:	InChI=1S/C19H27N7O/c1-13(2)26-14(3)12-25-18(26)11-17(23-25)21-16-5-8-20-19(22-16)24-9-6-15(27-4)7-10-24/h5,8,11-13,15H,6-7,9-10H2,1-4H3,(H,20,21,22,23)
Synonyms:	AUR-3418
Definition date:	2024-09-10
Last modified:	2025-02-28
Release date:	2025-03-05
Identifier:	(4S)-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-methyl-1-(propan-2-yl)-1H-imidazo[1,2-b]pyrazol-6-amine

86T

86T
Name:	metyltetraprole
Formula:	C19 H17 Cl N6 O2
SMILES:	CN1N=NN(C1=O)c2cccc(C)c2COc3cnn(c3)c4ccc(Cl)cc4
InChi:	InChI=1S/C19H17ClN6O2/c1-13-4-3-5-18(26-19(27)24(2)22-23-26)17(13)12-28-16-10-21-25(11-16)15-8-6-14(20)7-9-15/h3-11H,12H2,1-2H3
Synonyms:	44WE6KNK7M
Definition date:	2023-03-17
Last modified:	2025-02-28
Release date:	2025-03-05
Identifier:	1-[2-[[1-(4-chlorophenyl)pyrazol-4-yl]oxymethyl]-3-methyl-phenyl]-4-methyl-1,2,3,4-tetrazol-5-one

TCA

TCA
Name:	PHENYLETHYLENECARBOXYLIC ACID
Formula:	C9 H8 O2
SMILES:	O=C(O)C=Cc1ccccc1
InChi:	InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+
Definition date:	1999-07-08
Last modified:	2025-02-28
Identifier:	(2E)-3-phenylprop-2-enoic acid

ED6

ED6
Name:	6-deoxy-1-O-phosphono-beta-L-galactopyranose
Formula:	C6 H13 O8 P
SMILES:	OP(O)(OC1OC(C)C(O)C(O)C1O)=O
InChi:	InChI=1S/C6H13O8P/c1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2-9H,1H3,(H2,10,11,12)/t2-,3+,4+,5-,6+/m0/s1
Definition date:	2019-12-11
Last modified:	2025-02-28
Release date:	2025-03-05
Identifier:	6-deoxy-1-O-phosphono-beta-L-galactopyranose

WKO

WKO
Name:	2-O-acetyl-beta-D-xylopyranose
Formula:	C7 H12 O6
SMILES:	OC1OCC(O)C(O)C1OC(C)=O
InChi:	InChI=1S/C7H12O6/c1-3(8)13-6-5(10)4(9)2-12-7(6)11/h4-7,9-11H,2H2,1H3/t4-,5+,6-,7-/m1/s1
Definition date:	2023-10-06
Last modified:	2025-02-24
Release date:	2025-02-24
Identifier:	2-O-acetyl-beta-D-xylopyranose

WKT

WKT
Name:	3-O-acetyl-beta-D-xylopyranose
Formula:	C7 H12 O6
SMILES:	OC1C(OC(C)=O)C(O)COC1O
InChi:	InChI=1S/C7H12O6/c1-3(8)13-6-4(9)2-12-7(11)5(6)10/h4-7,9-11H,2H2,1H3/t4-,5-,6+,7-/m1/s1
Definition date:	2023-10-06
Last modified:	2025-02-24
Release date:	2025-02-24
Identifier:	3-O-acetyl-beta-D-xylopyranose

WL2

WL2
Name:	(1S)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
Formula:	C10 H14 O4
SMILES:	Oc1ccc(cc1OC)C(O)CCO
InChi:	InChI=1S/C10H14O4/c1-14-10-6-7(2-3-9(10)13)8(12)4-5-11/h2-3,6,8,11-13H,4-5H2,1H3/t8-/m0/s1
Definition date:	2023-10-06
Last modified:	2025-02-24
Release date:	2025-02-24
Identifier:	(1S)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol

WL8

WL8
Name:	(1R)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
Formula:	C10 H14 O4
SMILES:	Oc1ccc(cc1OC)C(O)CCO
InChi:	InChI=1S/C10H14O4/c1-14-10-6-7(2-3-9(10)13)8(12)4-5-11/h2-3,6,8,11-13H,4-5H2,1H3/t8-/m1/s1
Definition date:	2023-10-06
Last modified:	2025-02-24
Release date:	2025-02-24
Identifier:	(1R)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol

WLC

WLC
Name:	(1S)-1-[(2R,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propane-1,3-diol
Formula:	C21 H26 O8
SMILES:	OCCC(O)c1cc2c(OC(C2CO)c2cc(OC)c(O)c(OC)c2)c(c1)OC
InChi:	InChI=1S/C21H26O8/c1-26-16-8-12(9-17(27-2)19(16)25)20-14(10-23)13-6-11(15(24)4-5-22)7-18(28-3)21(13)29-20/h6-9,14-15,20,22-25H,4-5,10H2,1-3H3/t14-,15+,20+/m1/s1
Definition date:	2023-10-06
Last modified:	2025-02-24
Release date:	2025-02-24
Identifier:	(1S)-1-[(2R,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propane-1,3-diol

WLI

WLI
Name:	4,4'-[(1S,3aR,4S,6aS)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis(2,6-dimethoxyphenol)
Formula:	C22 H26 O8
SMILES:	COc1cc(cc(OC)c1O)C1OCC2C1COC2c1cc(OC)c(O)c(OC)c1
InChi:	InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14+,21-,22-/m1/s1
Definition date:	2023-10-06
Last modified:	2025-02-24
Release date:	2025-02-24
Identifier:	4,4'-[(1S,3aR,4S,6aS)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis(2,6-dimethoxyphenol)

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