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PDB Info pages Status search Chemie search: 44101 results BIRD

Q6U

Q6U
Name:	1-[4-(prop-2-yn-1-yl)piperazin-1-yl]ethan-1-one
Formula:	C9 H14 N2 O
SMILES:	C#CCN1CCN(CC1)C(C)=O
InChi:	InChI=1S/C9H14N2O/c1-3-4-10-5-7-11(8-6-10)9(2)12/h1H,4-8H2,2H3
Definition date:	2023-08-18
Last modified:	2024-09-27
Release date:	2023-11-08
Identifier:	1-[4-(prop-2-yn-1-yl)piperazin-1-yl]ethan-1-one

Q75

Q75
Name:	3-(1,3-Thiazol-5-yl)-L-alanine
Formula:	C6 H8 N2 O2 S
SMILES:	N[CH](Cc1scnc1)C(O)=O
InChi:	InChI=1S/C6H8N2O2S/c7-5(6(9)10)1-4-2-8-3-11-4/h2-3,5H,1,7H2,(H,9,10)/t5-/m0/s1
Synonyms:	(2S)-2-azanyl-3-(1,3-thiazol-5-yl)propanoic acid
Definition date:	2020-05-26
Last modified:	2024-09-27
Release date:	2021-04-28
Identifier:	(2~{S})-2-azanyl-3-(1,3-thiazol-5-yl)propanoic acid

Q78

Q78
Name:	L-3-Thienylalanine
Formula:	C7 H9 N O2 S
SMILES:	N[CH](Cc1cscc1)C(O)=O
InChi:	InChI=1S/C7H9NO2S/c8-6(7(9)10)3-5-1-2-11-4-5/h1-2,4,6H,3,8H2,(H,9,10)/t6-/m0/s1
Synonyms:	(2S)-2-azanyl-3-thiophen-3-yl-propanoic acid
Definition date:	2020-05-26
Last modified:	2024-09-27
Release date:	2021-04-28
Identifier:	(2~{S})-2-azanyl-3-thiophen-3-yl-propanoic acid

Q7C

Q7C
Name:	N~3~-acetyl-N~3~-[(3S)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-beta-alaninamide
Formula:	C9 H16 N2 O4 S
SMILES:	O=S1(=O)CCC(C1)N(CCC(N)=O)C(C)=O
InChi:	InChI=1S/C9H16N2O4S/c1-7(12)11(4-2-9(10)13)8-3-5-16(14,15)6-8/h8H,2-6H2,1H3,(H2,10,13)/t8-/m0/s1
Definition date:	2023-08-18
Last modified:	2024-09-27
Release date:	2023-11-08
Identifier:	N~3~-acetyl-N~3~-[(3S)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-beta-alaninamide

Q7J

Q7J
Name:	1,4-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol
Formula:	C12 H18 N4 O6
SMILES:	C=1(NC(=O)NC(C=1N=[C@H]C(C)=O)=O)NCC(O)C(CCO)O
InChi:	InChI=1S/C12H18N4O6/c1-6(18)4-13-9-10(15-12(22)16-11(9)21)14-5-8(20)7(19)2-3-17/h4,7-8,17,19-20H,2-3,5H2,1H3,(H3,14,15,16,21,22)/b13-4+/t7-,8+/m1/s1
Definition date:	2019-10-01
Last modified:	2024-09-27
Release date:	2020-02-19
Identifier:	1,4-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol

Q7N

Q7N
Name:	~{N}-[(3-methoxyphenyl)methyl]-2-selanyl-benzamide
Formula:	C15 H15 N O2 Se
SMILES:	COc1cccc(CNC(=O)c2ccccc2[SeH])c1
InChi:	InChI=1S/C15H15NO2Se/c1-18-12-6-4-5-11(9-12)10-16-15(17)13-7-2-3-8-14(13)19/h2-9,19H,10H2,1H3,(H,16,17)
Definition date:	2020-05-26
Last modified:	2024-09-27
Release date:	2020-09-16
Identifier:	~{N}-[(3-methoxyphenyl)methyl]-2-selanyl-benzamide

Q7P

Q7P
Name:	6-[(4-hydroxybutyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-2,4(1H,3H)-dione
Formula:	C11 H16 N4 O4
SMILES:	C1(NC(=O)C(/N=C/C(C)=O)=C(NCCCCO)N1)=O
InChi:	InChI=1S/C11H16N4O4/c1-7(17)6-13-8-9(12-4-2-3-5-16)14-11(19)15-10(8)18/h6,16H,2-5H2,1H3,(H3,12,14,15,18,19)/b13-6+
Definition date:	2019-10-01
Last modified:	2024-09-27
Release date:	2020-02-19
Identifier:	6-[(4-hydroxybutyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-2,4(1H,3H)-dione

Q7R

Q7R
Name:	1-[4-(diphenylmethyl)piperazin-1-yl]ethan-1-one
Formula:	C19 H22 N2 O
SMILES:	CC(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1
InChi:	InChI=1S/C19H22N2O/c1-16(22)20-12-14-21(15-13-20)19(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3
Definition date:	2023-08-18
Last modified:	2024-09-27
Release date:	2023-11-08
Identifier:	1-[4-(diphenylmethyl)piperazin-1-yl]ethan-1-one

Q7S

Q7S
Name:	6-[(3-hydroxypropyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-2,4(1H,3H)-dione
Formula:	C10 H14 N4 O4
SMILES:	C(=O)([C@H]=NC=1C(=O)NC(NC=1NCCCO)=O)C
InChi:	InChI=1S/C10H14N4O4/c1-6(16)5-12-7-8(11-3-2-4-15)13-10(18)14-9(7)17/h5,15H,2-4H2,1H3,(H3,11,13,14,17,18)/b12-5+
Definition date:	2019-10-01
Last modified:	2024-09-27
Release date:	2020-02-19
Identifier:	6-[(3-hydroxypropyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-2,4(1H,3H)-dione

Q7T

Q7T
Name:	~{N}-(phenylmethyl)-2-selanyl-benzamide
Formula:	C14 H13 N O Se
SMILES:	[SeH]c1ccccc1C(=O)NCc2ccccc2
InChi:	InChI=1S/C14H13NOSe/c16-14(12-8-4-5-9-13(12)17)15-10-11-6-2-1-3-7-11/h1-9,17H,10H2,(H,15,16)
Definition date:	2020-05-26
Last modified:	2024-09-27
Release date:	2020-09-16
Identifier:	~{N}-(phenylmethyl)-2-selanyl-benzamide

93Z

93Z
Name:	[(1~{S},2~{R},3~{R},4~{S},5~{R})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl] hydrogen sulfate
Formula:	C7 H14 O9 S
SMILES:	OC[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O[S](O)(=O)=O
InChi:	InChI=1S/C7H14O9S/c8-1-2-3(9)4(10)5(11)6(12)7(2)16-17(13,14)15/h2-12H,1H2,(H,13,14,15)/t2-,3-,4+,5-,6+,7+/m1/s1
Definition date:	2017-04-17
Last modified:	2024-09-27
Release date:	2017-08-09
Identifier:	[(1~{S},2~{R},3~{R},4~{S},5~{R})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl] hydrogen sulfate

Q7W

Q7W
Name:	~{N}-[(3-chlorophenyl)methyl]-2-selanyl-benzamide
Formula:	C14 H12 Cl N O Se
SMILES:	Clc1cccc(CNC(=O)c2ccccc2[SeH])c1
InChi:	InChI=1S/C14H12ClNOSe/c15-11-5-3-4-10(8-11)9-16-14(17)12-6-1-2-7-13(12)18/h1-8,18H,9H2,(H,16,17)
Definition date:	2020-05-26
Last modified:	2024-09-27
Release date:	2020-09-16
Identifier:	~{N}-[(3-chlorophenyl)methyl]-2-selanyl-benzamide

Q81

Q81
Name:	1,3-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol
Formula:	C12 H18 N4 O6
SMILES:	N(C1=C(C(=O)NC(=O)N1)N=[C@H]C(C)=O)CC(O)CC(O)CO
InChi:	InChI=1S/C12H18N4O6/c1-6(18)3-13-9-10(15-12(22)16-11(9)21)14-4-7(19)2-8(20)5-17/h3,7-8,17,19-20H,2,4-5H2,1H3,(H3,14,15,16,21,22)/b13-3+/t7-,8+/m1/s1
Definition date:	2019-10-02
Last modified:	2024-09-27
Release date:	2020-02-19
Identifier:	1,3-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol

Q84

Q84
Name:	1,2-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol
Formula:	C12 H18 N4 O6
SMILES:	CC(=O)/C=N/C=1C(=O)NC(NC=1NCCC(C(O)CO)O)=O
InChi:	InChI=1S/C12H18N4O6/c1-6(18)4-14-9-10(15-12(22)16-11(9)21)13-3-2-7(19)8(20)5-17/h4,7-8,17,19-20H,2-3,5H2,1H3,(H3,13,15,16,21,22)/b14-4+/t7-,8+/m0/s1
Definition date:	2019-10-02
Last modified:	2024-09-27
Release date:	2020-02-19
Identifier:	1,2-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol

Q85

Q85
Name:	~{N}-[(4-methoxyphenyl)methyl]-2-selanyl-benzamide
Formula:	C15 H15 N O2 Se
SMILES:	COc1ccc(CNC(=O)c2ccccc2[SeH])cc1
InChi:	InChI=1S/C15H15NO2Se/c1-18-12-8-6-11(7-9-12)10-16-15(17)13-4-2-3-5-14(13)19/h2-9,19H,10H2,1H3,(H,16,17)
Definition date:	2020-05-26
Last modified:	2024-09-27
Release date:	2020-09-16
Identifier:	~{N}-[(4-methoxyphenyl)methyl]-2-selanyl-benzamide

94A

94A
Name:	(4R,7S)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate
Formula:	C19 H26 N4 O4
SMILES:	O=C(NC(C)C)OC1CCC(c2c1nnn2Cc3ccc(OC)cc3)(C)O
InChi:	InChI=1S/C19H26N4O4/c1-12(2)20-18(24)27-15-9-10-19(3,25)17-16(15)21-22-23(17)11-13-5-7-14(26-4)8-6-13/h5-8,12,15,25H,9-11H2,1-4H3,(H,20,24)/t15-,19+/m1/s1
Definition date:	2015-08-12
Last modified:	2024-09-27
Release date:	2016-01-13
Identifier:	(4R,7S)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate

Q87

Q87
Name:	1-deoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol
Formula:	C12 H18 N4 O7
SMILES:	C=1(NCC(C(C(CO)O)O)O)NC(NC(=O)C=1N=[C@H]C(C)=O)=O
InChi:	InChI=1S/C12H18N4O7/c1-5(18)2-13-8-10(15-12(23)16-11(8)22)14-3-6(19)9(21)7(20)4-17/h2,6-7,9,17,19-21H,3-4H2,1H3,(H3,14,15,16,22,23)/b13-2+/t6-,7+,9-/m0/s1
Definition date:	2019-10-02
Last modified:	2024-09-27
Release date:	2020-02-19
Identifier:	1-deoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol

94C

94C
Name:	1-[4-[6-chloranyl-8-fluoranyl-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one
Formula:	C21 H19 Cl F2 N4 O
SMILES:	CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4ccccc4F
InChi:	InChI=1S/C21H19ClF2N4O/c1-2-17(29)27-7-9-28(10-8-27)21-14-11-15(22)18(13-5-3-4-6-16(13)23)19(24)20(14)25-12-26-21/h3-6,11-12H,2,7-10H2,1H3
Definition date:	2017-12-14
Last modified:	2024-09-27
Release date:	2018-04-18
Identifier:	1-[4-[6-chloranyl-8-fluoranyl-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one

94F

94F
Name:	1-[4-[6-chloranyl-8-fluoranyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one
Formula:	C22 H19 Cl F4 N4 O
SMILES:	CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4ccccc4C(F)(F)F
InChi:	InChI=1S/C22H19ClF4N4O/c1-2-17(32)30-7-9-31(10-8-30)21-14-11-16(23)18(19(24)20(14)28-12-29-21)13-5-3-4-6-15(13)22(25,26)27/h3-6,11-12H,2,7-10H2,1H3
Definition date:	2017-12-14
Last modified:	2024-09-27
Release date:	2018-04-18
Identifier:	1-[4-[6-chloranyl-8-fluoranyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one

Q8E

Q8E
Name:	~{N}-[(6-methoxypyridin-3-yl)methyl]-2-selanyl-benzamide
Formula:	C14 H14 N2 O2 Se
SMILES:	COc1ccc(CNC(=O)c2ccccc2[SeH])cn1
InChi:	InChI=1S/C14H14N2O2Se/c1-18-13-7-6-10(8-15-13)9-16-14(17)11-4-2-3-5-12(11)19/h2-8,19H,9H2,1H3,(H,16,17)
Definition date:	2020-05-26
Last modified:	2024-09-27
Release date:	2020-09-16
Identifier:	~{N}-[(6-methoxypyridin-3-yl)methyl]-2-selanyl-benzamide

Q8F

Q8F
Name:	4-chloranyl-6-fluoranyl-~{N}1-[[4-fluoranyl-2-(2-methoxyethoxymethyl)phenyl]methyl]-~{N}3-[2-methyl-4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
Formula:	C27 H24 Cl F5 N2 O4
SMILES:	COCCOCc1cc(F)ccc1CNC(=O)c2cc(C(=O)Nc3ccc(cc3C)C(F)(F)F)c(Cl)cc2F
InChi:	InChI=1S/C27H24ClF5N2O4/c1-15-9-18(27(31,32)33)4-6-24(15)35-26(37)20-11-21(23(30)12-22(20)28)25(36)34-13-16-3-5-19(29)10-17(16)14-39-8-7-38-2/h3-6,9-12H,7-8,13-14H2,1-2H3,(H,34,36)(H,35,37)
Definition date:	2022-10-14
Last modified:	2024-09-27
Release date:	2022-12-28
Identifier:	4-chloranyl-6-fluoranyl-~{N}1-[[4-fluoranyl-2-(2-methoxyethoxymethyl)phenyl]methyl]-~{N}3-[2-methyl-4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide

Q8H

Q8H
Name:	~{N}-(pyridin-3-ylmethyl)-2-selanyl-benzamide
Formula:	C13 H12 N2 O Se
SMILES:	[SeH]c1ccccc1C(=O)NCc2cccnc2
InChi:	InChI=1S/C13H12N2OSe/c16-13(11-5-1-2-6-12(11)17)15-9-10-4-3-7-14-8-10/h1-8,17H,9H2,(H,15,16)
Definition date:	2020-05-26
Last modified:	2024-09-27
Release date:	2020-09-16
Identifier:	~{N}-(pyridin-3-ylmethyl)-2-selanyl-benzamide

94T

94T
Name:	[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] propyl hydrogen phosphate
Formula:	C12 H20 N2 O12 P2
SMILES:	CCCO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O
InChi:	InChI=1S/C12H20N2O12P2/c1-2-5-23-27(19,20)26-28(21,22)24-6-7-9(16)10(17)11(25-7)14-4-3-8(15)13-12(14)18/h3-4,7,9-11,16-17H,2,5-6H2,1H3,(H,19,20)(H,21,22)(H,13,15,18)/t7-,9-,10-,11-/m1/s1
Definition date:	2017-04-18
Last modified:	2024-09-27
Release date:	2018-05-16
Identifier:	[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] propyl hydrogen phosphate

Q8X

Q8X
Name:	(2~{R})-2-azanyl-3-[(6-pyridin-2-ylpyridin-3-yl)methylsulfanyl]propanal
Formula:	C14 H15 N3 O2 S
SMILES:	N[CH](CSCc1ccc(nc1)c2ccccn2)C(O)=O
InChi:	InChI=1S/C14H15N3O2S/c15-11(14(18)19)9-20-8-10-4-5-13(17-7-10)12-3-1-2-6-16-12/h1-7,11H,8-9,15H2,(H,18,19)/t11-/m0/s1
Definition date:	2022-07-20
Last modified:	2024-09-27
Release date:	2023-08-16
Identifier:	(2~{R})-2-azanyl-3-[(6-pyridin-2-ylpyridin-3-yl)methylsulfanyl]propanoic acid

Q93

Q93
Name:	(1R,2R,3S,4S)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
Formula:	C19 H23 F N2 O3
SMILES:	O=C(C1C(C(=O)O)C2CCC1C2)N1CCN(CC1)c1ccc(F)cc1
InChi:	InChI=1S/C19H23FN2O3/c20-14-3-5-15(6-4-14)21-7-9-22(10-8-21)18(23)16-12-1-2-13(11-12)17(16)19(24)25/h3-6,12-13,16-17H,1-2,7-11H2,(H,24,25)/t12-,13+,16-,17+/m0/s1
Definition date:	2022-06-02
Last modified:	2024-09-27
Release date:	2022-07-06
Identifier:	(1R,2R,3S,4S)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid

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