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PDB Info pages Status search Chemie search: 39937 results BIRD

KPU

KPU
Name:	(2~{S})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-4-oxidanyl-butanoic acid
Formula:	C12 H19 N2 O8 P
SMILES:	Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CCO)C(O)=O)c1O
InChi:	InChI=1S/C12H19N2O8P/c1-7-11(16)9(5-14-10(2-3-15)12(17)18)8(4-13-7)6-22-23(19,20)21/h4,10,14-16H,2-3,5-6H2,1H3,(H,17,18)(H2,19,20,21)/t10-/m0/s1
Definition date:	2022-10-05
Last modified:	2023-08-11
Release date:	2023-08-16
Identifier:	(2~{S})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-4-oxidanyl-butanoic acid

KR3

KR3
Name:	N~6~-(ethoxycarbonyl)-L-lysine
Formula:	C9 H18 N2 O4
SMILES:	O=C(NCCCCC(N)C(=O)O)OCC
InChi:	InChI=1S/C9H18N2O4/c1-2-15-9(14)11-6-4-3-5-7(10)8(12)13/h7H,2-6,10H2,1H3,(H,11,14)(H,12,13)/t7-/m0/s1
Definition date:	2022-02-14
Last modified:	2023-08-11
Release date:	2023-08-16
Identifier:	N~6~-(ethoxycarbonyl)-L-lysine

OX9

OX9
Name:	~{N}-[3-chloranyl-4-(4-chloranylphenoxy)phenyl]-3,5-bis(iodanyl)-2-oxidanyl-benzamide
Formula:	C19 H11 Cl2 I2 N O3
SMILES:	Oc1c(I)cc(I)cc1C(=O)Nc2ccc(Oc3ccc(Cl)cc3)c(Cl)c2
InChi:	InChI=1S/C19H11Cl2I2NO3/c20-10-1-4-13(5-2-10)27-17-6-3-12(9-15(17)21)24-19(26)14-7-11(22)8-16(23)18(14)25/h1-9,25H,(H,24,26)
Synonyms:	rafoxanide
Definition date:	2023-02-24
Last modified:	2023-08-11
Release date:	2023-08-16
Identifier:	~{N}-[3-chloranyl-4-(4-chloranylphenoxy)phenyl]-3,5-bis(iodanyl)-2-oxidanyl-benzamide

OYO

OYO
Name:	(3~{a}~{S},5~{R},6~{R},6~{a}~{S})-5-(hydroxymethyl)-2,2-dimethyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
Formula:	C8 H14 O5
SMILES:	CC1(C)O[CH]2O[CH](CO)[CH](O)[CH]2O1
InChi:	InChI=1S/C8H14O5/c1-8(2)12-6-5(10)4(3-9)11-7(6)13-8/h4-7,9-10H,3H2,1-2H3/t4-,5-,6+,7+/m1/s1
Definition date:	2023-02-24
Last modified:	2023-08-11
Release date:	2023-08-16
Identifier:	(3~{a}~{S},5~{R},6~{R},6~{a}~{S})-5-(hydroxymethyl)-2,2-dimethyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

KUC

KUC
Name:	[5-(4-fluoro-2H-isoindole-2-carbonyl)-2-hydroxyphenyl](5-fluoro-2H-isoindol-2-yl)methanone
Formula:	C24 H14 F2 N2 O3
SMILES:	c3(C(=O)n1cc2c(c1)ccc(c2)F)c(O)ccc(c3)C(n4cc5c(c4)c(ccc5)F)=O
InChi:	InChI=1S/C24H14F2N2O3/c25-18-6-4-15-10-27(12-17(15)8-18)24(31)19-9-14(5-7-22(19)29)23(30)28-11-16-2-1-3-21(26)20(16)13-28/h1-13,29H
Definition date:	2020-05-18
Last modified:	2023-08-11
Release date:	2023-08-16
Identifier:	[5-(4-fluoro-2H-isoindole-2-carbonyl)-2-hydroxyphenyl](5-fluoro-2H-isoindol-2-yl)methanone

LQ9

LQ9
Name:	~{N}-[(1~{S})-1-[3-(2-methoxypyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
Formula:	C16 H15 F3 N6 O3
SMILES:	COc1cc(ccn1)c2noc(n2)[CH](C)NC(=O)c3cc(nn3C)C(F)(F)F
InChi:	InChI=1S/C16H15F3N6O3/c1-8(21-14(26)10-7-11(16(17,18)19)23-25(10)2)15-22-13(24-28-15)9-4-5-20-12(6-9)27-3/h4-8H,1-3H3,(H,21,26)/t8-/m0/s1
Definition date:	2022-12-01
Last modified:	2023-08-11
Release date:	2023-08-16
Identifier:	~{N}-[(1~{S})-1-[3-(2-methoxypyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

LWE

LWE
Name:	(+)-menthone
Formula:	C10 H18 O
SMILES:	CC(C)[CH]1CC[CH](C)CC1=O
InChi:	InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1
Definition date:	2022-07-14
Last modified:	2023-08-11
Release date:	2023-08-16
Identifier:	(2~{R},5~{S})-5-methyl-2-propan-2-yl-cyclohexan-1-one

M1U

M1U
Name:	(1~{S},2~{S},4~{R})-2-chloranyl-1-methyl-4-prop-1-en-2-yl-cyclohexan-1-ol
Formula:	C10 H17 Cl O
SMILES:	CC(=C)[CH]1CC[C](C)(O)[CH](Cl)C1
InChi:	InChI=1S/C10H17ClO/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,12H,1,4-6H2,2-3H3/t8-,9+,10+/m1/s1
Definition date:	2022-07-21
Last modified:	2023-08-11
Release date:	2023-08-16
Identifier:	(1~{S},2~{S},4~{R})-2-chloranyl-1-methyl-4-prop-1-en-2-yl-cyclohexan-1-ol

CGZ

CGZ
Name:	N-[(5S)-5-(4,5-dihydro-1H-imidazol-2-yl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methanesulfonamide
Formula:	C14 H19 N3 O3 S
SMILES:	CS(=O)(=O)Nc1c(O)ccc2C(CCCc21)C1=NCCN1
InChi:	InChI=1S/C14H19N3O3S/c1-21(19,20)17-13-10-3-2-4-11(14-15-7-8-16-14)9(10)5-6-12(13)18/h5-6,11,17-18H,2-4,7-8H2,1H3,(H,15,16)/t11-/m0/s1
Definition date:	2023-07-17
Last modified:	2023-08-11
Release date:	2023-08-16
Identifier:	N-[(5S)-5-(4,5-dihydro-1H-imidazol-2-yl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methanesulfonamide

GH0

GH0
Name:	2-azanylethyl hydrogen sulfate
Formula:	C2 H7 N O4 S
SMILES:	NCCO[S](O)(=O)=O
InChi:	InChI=1S/C2H7NO4S/c3-1-2-7-8(4,5)6/h1-3H2,(H,4,5,6)
Definition date:	2022-02-02
Last modified:	2023-08-11
Release date:	2023-08-16
Identifier:	2-azanylethyl hydrogen sulfate

HZI

HZI
Name:	Mangiferin
Formula:	C19 H18 O11
SMILES:	OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2c(O)cc3Oc4cc(O)c(O)cc4C(=O)c3c2O
InChi:	InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2/t11-,15-,17+,18-,19+/m1/s1
Synonyms:	2-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1,3,6,7-tetrakis(oxidanyl)xanthen-9-one
Definition date:	2022-02-07
Last modified:	2023-08-11
Release date:	2023-08-16
Identifier:	2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1,3,6,7-tetrakis(oxidanyl)xanthen-9-one

IKD

IKD
Name:	2-[4-[[4-[(3-~{tert}-butyl-1~{H}-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanenitrile
Formula:	C19 H21 N7
SMILES:	CC(C)(C)c1cc([nH]n1)Nc2ccnc(Nc3ccc(CC#N)cc3)n2
InChi:	InChI=1S/C19H21N7/c1-19(2,3)15-12-17(26-25-15)23-16-9-11-21-18(24-16)22-14-6-4-13(5-7-14)8-10-20/h4-7,9,11-12H,8H2,1-3H3,(H3,21,22,23,24,25,26)
Definition date:	2023-08-01
Last modified:	2023-08-11
Release date:	2023-08-16
Identifier:	2-[4-[[4-[(3-~{tert}-butyl-1~{H}-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanenitrile

IUX

IUX
Name:	~{N}-[(1~{S})-1,2,2-trimethylcyclopropyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide
Formula:	C14 H17 N3 O
SMILES:	CC1(C)C[C]1(C)NC(=O)c2cc3cccn3cn2
InChi:	InChI=1S/C14H17N3O/c1-13(2)8-14(13,3)16-12(18)11-7-10-5-4-6-17(10)9-15-11/h4-7,9H,8H2,1-3H3,(H,16,18)/t14-/m0/s1
Definition date:	2022-04-13
Last modified:	2023-08-11
Release date:	2023-08-16
Identifier:	~{N}-[(1~{S})-1,2,2-trimethylcyclopropyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide

K06

K06
Name:	6-[4-(1-azanyl-3-methyl-3-oxidanyl-cyclobutyl)phenyl]-7-phenyl-1-propyl-pyrido[2,3-b][1,4]oxazin-2-one
Formula:	C27 H29 N3 O3
SMILES:	CCCN1C(=O)COc2nc(c3ccc(cc3)[C]4(N)C[C](C)(O)C4)c(cc12)c5ccccc5
InChi:	InChI=1S/C27H29N3O3/c1-3-13-30-22-14-21(18-7-5-4-6-8-18)24(29-25(22)33-15-23(30)31)19-9-11-20(12-10-19)27(28)16-26(2,32)17-27/h4-12,14,32H,3,13,15-17,28H2,1-2H3/t26-,27-
Definition date:	2023-08-10
Last modified:	2023-08-11
Release date:	2023-08-16
Identifier:	6-[4-(1-azanyl-3-methyl-3-oxidanyl-cyclobutyl)phenyl]-7-phenyl-1-propyl-pyrido[2,3-b][1,4]oxazin-2-one

ZHF

ZHF
Name:	N-[(2S)-1-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-1-oxopentan-2-yl]-3-[(1H-imidazol-1-yl)methyl]benzamide
Formula:	C23 H26 N4 O2 S
SMILES:	CCCC(NC(=O)c1cccc(Cn2ccnc2)c1)C(=O)N1CCc2sccc2C1
InChi:	InChI=1S/C23H26N4O2S/c1-2-4-20(23(29)27-10-7-21-19(15-27)8-12-30-21)25-22(28)18-6-3-5-17(13-18)14-26-11-9-24-16-26/h3,5-6,8-9,11-13,16,20H,2,4,7,10,14-15H2,1H3,(H,25,28)/t20-/m0/s1
Definition date:	2023-06-23
Last modified:	2023-08-04
Release date:	2023-08-09
Identifier:	N-[(2S)-1-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-1-oxopentan-2-yl]-3-[(1H-imidazol-1-yl)methyl]benzamide

UER

UER
Name:	1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-methyl-2-[5-(trifluoromethyl)pyridine-2-sulfonyl]propan-1-one
Formula:	C21 H23 Cl F3 N3 O3 S
SMILES:	FC(F)(F)c1ccc(nc1)S(=O)(=O)C(C)(C)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
InChi:	InChI=1S/C21H23ClF3N3O3S/c1-20(2,32(30,31)18-8-5-16(13-26-18)21(23,24)25)19(29)28-11-9-27(10-12-28)14-15-3-6-17(22)7-4-15/h3-8,13H,9-12,14H2,1-2H3
Definition date:	2022-08-17
Last modified:	2023-08-04
Release date:	2023-08-09
Identifier:	1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-methyl-2-[5-(trifluoromethyl)pyridine-2-sulfonyl]propan-1-one

YXW

YXW
Name:	3-fluoro-N-({(1r,4r)-4-[(2-fluorophenoxy)methyl]-1-hydroxycyclohexyl}methyl)-4-hydroxybenzamide
Formula:	C21 H23 F2 N O4
SMILES:	OC1(CNC(=O)c2ccc(O)c(F)c2)CCC(CC1)COc1ccccc1F
InChi:	InChI=1S/C21H23F2NO4/c22-16-3-1-2-4-19(16)28-12-14-7-9-21(27,10-8-14)13-24-20(26)15-5-6-18(25)17(23)11-15/h1-6,11,14,25,27H,7-10,12-13H2,(H,24,26)/t14-,21-
Definition date:	2023-03-03
Last modified:	2023-08-04
Release date:	2023-08-09
Identifier:	3-fluoro-N-({(1r,4r)-4-[(2-fluorophenoxy)methyl]-1-hydroxycyclohexyl}methyl)-4-hydroxybenzamide

Y0E

Y0E
Name:	N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]prop-2-enamide
Formula:	C30 H27 N3 O2
SMILES:	CC(NC(=O)C(N(C(=O)C=C)c1ccc(cc1)c1ccccc1)c1cccnc1)c1ccccc1
InChi:	InChI=1S/C30H27N3O2/c1-3-28(34)33(27-18-16-25(17-19-27)24-13-8-5-9-14-24)29(26-15-10-20-31-21-26)30(35)32-22(2)23-11-6-4-7-12-23/h3-22,29H,1H2,2H3,(H,32,35)/t22-,29+/m0/s1
Definition date:	2022-12-19
Last modified:	2023-08-04
Release date:	2023-08-09
Identifier:	N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]prop-2-enamide

Y0I

Y0I
Name:	(3Z)-N-([1,1'-biphenyl]-4-yl)-3-imino-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]propanamide
Formula:	C30 H28 N4 O2
SMILES:	CC(NC(=O)C(N(C(=O)CC=N)c1ccc(cc1)c1ccccc1)c1cccnc1)c1ccccc1
InChi:	InChI=1S/C30H28N4O2/c1-22(23-9-4-2-5-10-23)33-30(36)29(26-13-8-20-32-21-26)34(28(35)18-19-31)27-16-14-25(15-17-27)24-11-6-3-7-12-24/h2-17,19-22,29,31H,18H2,1H3,(H,33,36)/t22-,29+/m0/s1
Definition date:	2022-12-19
Last modified:	2023-08-04
Release date:	2023-08-09
Identifier:	(3Z)-N-([1,1'-biphenyl]-4-yl)-3-imino-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]propanamide

YYC

YYC
Name:	4-{[2,5-dimethyl-3-(4-methylbenzene-1-sulfonyl)benzene-1-sulfonyl]amino}benzoic acid
Formula:	C22 H21 N O6 S2
SMILES:	Cc1c(cc(C)cc1S(=O)(=O)Nc1ccc(cc1)C(=O)O)S(=O)(=O)c1ccc(C)cc1
InChi:	InChI=1S/C22H21NO6S2/c1-14-4-10-19(11-5-14)30(26,27)20-12-15(2)13-21(16(20)3)31(28,29)23-18-8-6-17(7-9-18)22(24)25/h4-13,23H,1-3H3,(H,24,25)
Definition date:	2023-03-03
Last modified:	2023-08-04
Release date:	2023-08-09
Identifier:	4-{[2,5-dimethyl-3-(4-methylbenzene-1-sulfonyl)benzene-1-sulfonyl]amino}benzoic acid

Y1E

Y1E
Name:	N-([1,1'-biphenyl]-4-yl)-N-[(1S)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]prop-2-enamide
Formula:	C30 H27 N3 O2
SMILES:	CC(NC(=O)C(N(C(=O)C=C)c1ccc(cc1)c1ccccc1)c1cccnc1)c1ccccc1
InChi:	InChI=1S/C30H27N3O2/c1-3-28(34)33(27-18-16-25(17-19-27)24-13-8-5-9-14-24)29(26-15-10-20-31-21-26)30(35)32-22(2)23-11-6-4-7-12-23/h3-22,29H,1H2,2H3,(H,32,35)/t22-,29-/m0/s1
Definition date:	2022-12-21
Last modified:	2023-08-04
Release date:	2023-08-09
Identifier:	N-([1,1'-biphenyl]-4-yl)-N-[(1S)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]prop-2-enamide

ZQB

ZQB
Name:	Pomotrelvir bound form
Formula:	C23 H28 Cl N5 O3
SMILES:	Clc1cccc2cc([NH]c21)C(=O)NC(CC1CC1)C(=O)NC(CC1CCCNC1=O)C=N
InChi:	InChI=1S/C23H28ClN5O3/c24-17-5-1-3-14-11-19(28-20(14)17)23(32)29-18(9-13-6-7-13)22(31)27-16(12-25)10-15-4-2-8-26-21(15)30/h1,3,5,11-13,15-16,18,25,28H,2,4,6-10H2,(H,26,30)(H,27,31)(H,29,32)/b25-12-/t15-,16-,18-/m0/s1
Definition date:	2023-06-30
Last modified:	2023-08-04
Release date:	2023-08-09
Identifier:	7-chloro-N-[(2S)-3-cyclopropyl-1-({(1Z,2S)-1-imino-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]-1H-indole-2-carboxamide

ZQH

ZQH
Name:	[(4R)-4-amino-3,3-dimethylpiperidin-1-yl][(1S,3R,5R,6Z,7S)-3-phenyl-6-(2-phenylethylidene)adamantan-1-yl]methanone
Formula:	C32 H40 N2 O
SMILES:	CC1(C)CN(CCC1N)C(=O)C12CC3CC(CC(C1)C/3=CCc1ccccc1)(C2)c1ccccc1
InChi:	InChI=1S/C32H40N2O/c1-30(2)22-34(16-15-28(30)33)29(35)32-19-24-17-31(21-32,26-11-7-4-8-12-26)18-25(20-32)27(24)14-13-23-9-5-3-6-10-23/h3-12,14,24-25,28H,13,15-22,33H2,1-2H3/b27-14-/t24-,25+,28+,31+,32-/m0/s1
Definition date:	2023-07-01
Last modified:	2023-08-04
Release date:	2023-08-09
Identifier:	[(4R)-4-amino-3,3-dimethylpiperidin-1-yl][(1S,3R,5R,6Z,7S)-3-phenyl-6-(2-phenylethylidene)adamantan-1-yl]methanone

U5C

U5C
Name:	2,2-bis(oxidanyl)pentanedioic acid
Formula:	C5 H8 O6
SMILES:	OC(=O)CCC(O)(O)C(O)=O
InChi:	InChI=1S/C5H8O6/c6-3(7)1-2-5(10,11)4(8)9/h10-11H,1-2H2,(H,6,7)(H,8,9)
Synonyms:	2,2-dihydroxyglutarate
Definition date:	2023-05-03
Last modified:	2023-08-04
Release date:	2023-08-09
Identifier:	2,2-bis(oxidanyl)pentanedioic acid

YOZ

YOZ
Name:	(2S,5R)-5-amino-1-formyl-5-hydroxy-N-(piperidin-4-yl)piperidine-2-carboxamide
Formula:	C12 H22 N4 O3
SMILES:	OC1(N)CCC(C(=O)NC2CCNCC2)N(C=O)C1
InChi:	InChI=1S/C12H22N4O3/c13-12(19)4-1-10(16(7-12)8-17)11(18)15-9-2-5-14-6-3-9/h8-10,14,19H,1-7,13H2,(H,15,18)/t10-,12+/m0/s1
Synonyms:	Relebactam, the acylated, desulfated, imine-hydrolysis intermediate
Definition date:	2023-02-15
Last modified:	2023-08-04
Release date:	2023-08-09
Identifier:	(2S,5R)-5-amino-1-formyl-5-hydroxy-N-(piperidin-4-yl)piperidine-2-carboxamide

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