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PDB Info pages Status search Chemie search: 43993 results BIRD

A3Z

A3Z
Name:	~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (~{E})-but-2-enethioate
Formula:	C15 H27 N2 O8 P S
SMILES:	CC=CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
InChi:	InChI=1S/C15H27N2O8PS/c1-4-5-12(19)27-9-8-16-11(18)6-7-17-14(21)13(20)15(2,3)10-25-26(22,23)24/h4-5,13,20H,6-10H2,1-3H3,(H,16,18)(H,17,21)(H2,22,23,24)/b5-4+/t13-/m0/s1
Definition date:	2023-07-17
Last modified:	2023-11-17
Release date:	2023-11-22
Identifier:	~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (~{E})-but-2-enethioate

A5S

A5S
Name:	~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] 3-oxidanylidenebutanethioate
Formula:	C15 H27 N2 O9 P S
SMILES:	CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
InChi:	InChI=1S/C15H27N2O9PS/c1-10(18)8-12(20)28-7-6-16-11(19)4-5-17-14(22)13(21)15(2,3)9-26-27(23,24)25/h13,21H,4-9H2,1-3H3,(H,16,19)(H,17,22)(H2,23,24,25)/t13-/m0/s1
Definition date:	2023-07-17
Last modified:	2023-11-17
Release date:	2023-11-22
Identifier:	~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] 3-oxidanylidenebutanethioate

OJX

OJX
Name:	5-methyl-4-oxidanyl-pyrazin-4-ium-2-carboxylic acid
Formula:	C6 H7 N2 O3
SMILES:	Cc1cnc(c[n+]1O)C(O)=O
InChi:	InChI=1S/C6H6N2O3/c1-4-2-7-5(6(9)10)3-8(4)11/h2-3H,1H3,(H-,7,9,10,11)/p+1
Definition date:	2023-02-07
Last modified:	2023-11-17
Release date:	2023-11-22
Identifier:	5-methyl-4-oxidanyl-pyrazin-4-ium-2-carboxylic acid

OVR

OVR
Name:	(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate
Formula:	C17 H23 N O4
SMILES:	CN1C2CC(CC1C(O)C2)OC(=O)C(CO)c1ccccc1
InChi:	InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14+,15+,16-/m0/s1
Definition date:	2022-05-18
Last modified:	2023-11-17
Release date:	2023-11-22
Identifier:	(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate

OW0

OW0
Name:	(1R,2R,4S,5S,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate
Formula:	C17 H21 N O4
SMILES:	OCC(c1ccccc1)C(=O)OC1CC2N(C)C(C1)C1OC21
InChi:	InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1
Definition date:	2022-05-18
Last modified:	2023-11-17
Release date:	2023-11-22
Identifier:	(1R,2R,4S,5S,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate

QKO

QKO
Name:	1-[(3~{R})-1-(6-nitropyridin-2-yl)pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)thiourea
Formula:	C16 H18 N6 O4 S2
SMILES:	N[S](=O)(=O)c1ccc(NC(=S)N[CH]2CCN(C2)c3cccc(n3)[N+]([O-])=O)cc1
InChi:	InChI=1S/C16H18N6O4S2/c17-28(25,26)13-6-4-11(5-7-13)18-16(27)19-12-8-9-21(10-12)14-2-1-3-15(20-14)22(23)24/h1-7,12H,8-10H2,(H2,17,25,26)(H2,18,19,27)/t12-/m1/s1
Synonyms:	(R)-4-(3-(1-(6-nitropyridin-2-yl)pyrrolidin-3-yl)thioureido)benzenesulfonamide
Definition date:	2022-11-08
Last modified:	2023-11-17
Release date:	2023-11-22
Identifier:	1-[(3~{R})-1-(6-nitropyridin-2-yl)pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)thiourea

QQC

QQC
Name:	3-[(4-chloranyl-2-fluoranyl-phenyl)methyl]-2-methyl-~{N}-(5-methyl-1~{H}-pyrazol-3-yl)-8-(morpholin-4-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
Formula:	C23 H25 Cl F N7 O
SMILES:	Cc1[nH]nc(Nc2cc(CN3CCOCC3)c4nc(C)c(Cc5ccc(Cl)cc5F)n4n2)c1
InChi:	InChI=1S/C23H25ClFN7O/c1-14-9-21(29-28-14)27-22-11-17(13-31-5-7-33-8-6-31)23-26-15(2)20(32(23)30-22)10-16-3-4-18(24)12-19(16)25/h3-4,9,11-12H,5-8,10,13H2,1-2H3,(H2,27,28,29,30)
Definition date:	2022-11-11
Last modified:	2023-11-17
Release date:	2023-11-22
Identifier:	3-[(4-chloranyl-2-fluoranyl-phenyl)methyl]-2-methyl-~{N}-(5-methyl-1~{H}-pyrazol-3-yl)-8-(morpholin-4-ylmethyl)imidazo[1,2-b]pyridazin-6-amine

QTI

QTI
Name:	3-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]sulfonylbenzenesulfonamide
Formula:	C21 H22 F N3 O4 S3
SMILES:	N[S](=O)(=O)c1cccc(c1)[S](=O)(=O)N2CCN(CC2)Cc3sc(cc3)c4ccccc4F
InChi:	InChI=1S/C21H22FN3O4S3/c22-20-7-2-1-6-19(20)21-9-8-16(30-21)15-24-10-12-25(13-11-24)32(28,29)18-5-3-4-17(14-18)31(23,26)27/h1-9,14H,10-13,15H2,(H2,23,26,27)
Definition date:	2022-11-14
Last modified:	2023-11-17
Release date:	2023-11-22
Identifier:	3-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]sulfonylbenzenesulfonamide

QXU

QXU
Name:	1-[(2~{S},3~{R})-3-phenyloxiran-2-yl]ethanone
Formula:	C10 H10 O2
SMILES:	CC(=O)[CH]1O[CH]1c2ccccc2
InChi:	InChI=1S/C10H10O2/c1-7(11)9-10(12-9)8-5-3-2-4-6-8/h2-6,9-10H,1H3/t9-,10-/m1/s1
Definition date:	2022-11-16
Last modified:	2023-11-17
Release date:	2023-11-22
Identifier:	1-[(2~{S},3~{R})-3-phenyloxiran-2-yl]ethanone

QY3

QY3
Name:	2-azanyl-5-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]sulfonyl-benzenesulfonamide
Formula:	C21 H23 F N4 O4 S3
SMILES:	Nc1ccc(cc1[S](N)(=O)=O)[S](=O)(=O)N2CCN(CC2)Cc3sc(cc3)c4ccccc4F
InChi:	InChI=1S/C21H23FN4O4S3/c22-18-4-2-1-3-17(18)20-8-5-15(31-20)14-25-9-11-26(12-10-25)33(29,30)16-6-7-19(23)21(13-16)32(24,27)28/h1-8,13H,9-12,14,23H2,(H2,24,27,28)
Definition date:	2022-11-16
Last modified:	2023-11-17
Release date:	2023-11-22
Identifier:	2-azanyl-5-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]sulfonyl-benzenesulfonamide

T5U

T5U
Name:	(4S)-4-[(2S)-2-phenylbutyl]-1,3-oxazolidin-2-imine
Formula:	C13 H18 N2 O
SMILES:	CC[CH](C[CH]1COC(=N)N1)c2ccccc2
InChi:	InChI=1S/C13H18N2O/c1-2-10(11-6-4-3-5-7-11)8-12-9-16-13(14)15-12/h3-7,10,12H,2,8-9H2,1H3,(H2,14,15)/t10-,12-/m0/s1
Synonyms:	RO5256390
Definition date:	2023-09-05
Last modified:	2023-11-17
Release date:	2023-11-22
Identifier:	(4~{S})-4-[(2~{S})-2-phenylbutyl]-1,3-oxazolidin-2-imine

T8R

T8R
Name:	5,7-bis(oxidanyl)-2-(1-pentylindol-3-yl)chromen-4-one
Formula:	C22 H21 N O4
SMILES:	CCCCCn1cc(C2=CC(=O)c3c(O)cc(O)cc3O2)c4ccccc14
InChi:	InChI=1S/C22H21NO4/c1-2-3-6-9-23-13-16(15-7-4-5-8-17(15)23)20-12-19(26)22-18(25)10-14(24)11-21(22)27-20/h4-5,7-8,10-13,24-25H,2-3,6,9H2,1H3
Definition date:	2023-01-04
Last modified:	2023-11-17
Release date:	2023-11-22
Identifier:	5,7-bis(oxidanyl)-2-(1-pentylindol-3-yl)chromen-4-one

TIJ

TIJ
Name:	5,7-bis(oxidanyl)-2-[1-(phenylmethyl)indol-3-yl]chromen-4-one
Formula:	C24 H17 N O4
SMILES:	Oc1cc(O)c2C(=O)C=C(Oc2c1)c3cn(Cc4ccccc4)c5ccccc35
InChi:	InChI=1S/C24H17NO4/c26-16-10-20(27)24-21(28)12-22(29-23(24)11-16)18-14-25(13-15-6-2-1-3-7-15)19-9-5-4-8-17(18)19/h1-12,14,26-27H,13H2
Definition date:	2023-01-05
Last modified:	2023-11-17
Release date:	2023-11-22
Identifier:	5,7-bis(oxidanyl)-2-[1-(phenylmethyl)indol-3-yl]chromen-4-one

E8T

E8T
Name:	(1Z,3E,5S,7S,8R,9S,10S,11R,13R,15R,16S,18Z,25S)-11-ethyl-2,7-dihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.09,13.08,15.05,16]octacosa-1(2),3,18-triene-20,27,28-trione
Formula:	C29 H40 N2 O5
SMILES:	CC[CH]1C[CH]2C[CH]3[CH]4CC=CC(=O)NCCC[CH]5NC(=O)C(=C(O)C=C[CH]4C[CH](O)[CH]3[CH]2[CH]1C)C5=O
InChi:	InChI=1S/C29H40N2O5/c1-3-16-12-18-13-20-19-6-4-8-24(34)30-11-5-7-21-28(35)27(29(36)31-21)22(32)10-9-17(19)14-23(33)26(20)25(18)15(16)2/h4,8-10,15-21,23,25-26,32-33H,3,5-7,11-14H2,1-2H3,(H,30,34)(H,31,36)/b8-4-,10-9+,27-22-/t15-,16+,17+,18+,19-,20+,21-,23-,25+,26-/m0/s1
Synonyms:	10-epi-deOH-HSAF
Definition date:	2023-06-14
Last modified:	2023-11-17
Release date:	2023-11-22

IJJ

IJJ
Name:	3-(3,4-dimethoxyphenyl)-~{N}-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide
Formula:	C21 H23 N3 O6
SMILES:	COc1ccc(CCNC(=O)c2onc(n2)c3ccc(OC)c(OC)c3)cc1OC
InChi:	InChI=1S/C21H23N3O6/c1-26-15-7-5-13(11-17(15)28-3)9-10-22-20(25)21-23-19(24-30-21)14-6-8-16(27-2)18(12-14)29-4/h5-8,11-12H,9-10H2,1-4H3,(H,22,25)
Definition date:	2023-08-01
Last modified:	2023-11-17
Release date:	2023-11-22
Identifier:	3-(3,4-dimethoxyphenyl)-~{N}-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide

IKG

IKG
Name:	~{N}-[(1~{R})-2-[4-(azetidin-1-ylcarbonyl)phenyl]-1-cyano-ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
Formula:	C24 H23 N5 O5
SMILES:	COc1ccc(cc1OC)c2noc(n2)C(=O)N[CH](Cc3ccc(cc3)C(=O)N4CCC4)C#N
InChi:	InChI=1S/C24H23N5O5/c1-32-19-9-8-17(13-20(19)33-2)21-27-23(34-28-21)22(30)26-18(14-25)12-15-4-6-16(7-5-15)24(31)29-10-3-11-29/h4-9,13,18H,3,10-12H2,1-2H3,(H,26,30)/t18-/m1/s1
Synonyms:	ACV thioaldehyde
Definition date:	2023-08-01
Last modified:	2023-11-17
Release date:	2023-11-22
Identifier:	~{N}-[(1~{R})-2-[4-(azetidin-1-ylcarbonyl)phenyl]-1-cyano-ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide

IL8

IL8
Name:	~{N}-[2-[4-(azetidin-1-ylcarbonyl)phenyl]ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
Formula:	C23 H24 N4 O5
SMILES:	COc1ccc(cc1OC)c2noc(n2)C(=O)NCCc3ccc(cc3)C(=O)N4CCC4
InChi:	InChI=1S/C23H24N4O5/c1-30-18-9-8-17(14-19(18)31-2)20-25-22(32-26-20)21(28)24-11-10-15-4-6-16(7-5-15)23(29)27-12-3-13-27/h4-9,14H,3,10-13H2,1-2H3,(H,24,28)
Definition date:	2023-08-01
Last modified:	2023-11-17
Release date:	2023-11-22
Identifier:	~{N}-[2-[4-(azetidin-1-ylcarbonyl)phenyl]ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide

IYJ

IYJ
Name:	(6M)-6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
Formula:	C9 H7 Cl2 N5
SMILES:	Clc1cccc(c1Cl)c1nnc(N)nc1N
InChi:	InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)
Definition date:	2023-08-04
Last modified:	2023-11-17
Release date:	2023-11-22
Identifier:	(6M)-6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine

MHX

MHX
Name:	Binuclear [FeFe], di(thiomethyl)amine, carbon monoxide, cyanide cluster (-CO form)
Formula:	C8 H5 Fe2 N3 O4 S2
SMILES:	[Fe+]C(=O)[Fe+]1SCNCS1.[C-]#N.[C-]#N.[C-]#[O+].[C-]#[O+].[C-]#[O+]
InChi:	InChI=1S/C2H5NS2.2CN.4CO.2Fe/c4-1-3-2-5
Definition date:	2022-07-27
Last modified:	2023-11-12
Release date:	2022-12-14
Identifier:	1,1,7-tris(hydroxymethyl)-8-oxidanylidene-2$l^{3},6$l^{3}-dithia-4-aza-1$l^{6},7$l^{5}-diferratricyclo[4.2.0.0^{2,7}]octane-1,7-dicarbonitrile

KPI

KPI
Name:	(2S)-2-amino-6-[(1-hydroxy-1-oxo-propan-2-ylidene)amino]hexanoic acid
Formula:	C9 H16 N2 O4
SMILES:	OC(C(N)CCCCN=C(/C)C(O)=O)=O
InChi:	InChI=1S/C9H16N2O4/c1-6(8(12)13)11-5-3-2-4-7(10)9(14)15/h7H,2-5,10H2,1H3,(H,12,13)(H,14,15)/b11-6+/t7-/m0/s1
Definition date:	2008-07-25
Last modified:	2023-11-11
Identifier:	(E)-N~6~-(1-carboxyethylidene)-L-lysine

ZNU

ZNU
Name:	(1S,2R,3S,4S,5S,6S)-6-hydroxycyclohexane-1,2,3,4,5-pentayl pentakis[dihydrogen (phosphate)]
Formula:	C6 H17 O21 P5
SMILES:	OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C1OP(=O)(O)O
InChi:	InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3-,4+,5-,6-/m0/s1
Synonyms:	myo-(1OH)IP5
Definition date:	2023-06-29
Last modified:	2023-11-10
Release date:	2023-11-15
Identifier:	(1S,2R,3S,4S,5S,6S)-6-hydroxycyclohexane-1,2,3,4,5-pentayl pentakis[dihydrogen (phosphate)]

ZNZ

ZNZ
Name:	(1R,2R,3R,4S,5R,6R)-6-hydroxycyclohexane-1,2,3,4,5-pentayl pentakis[dihydrogen (phosphate)]
Formula:	C6 H17 O21 P5
SMILES:	OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C1OP(=O)(O)O
InChi:	InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3-,4+,5-,6-/m1/s1
Synonyms:	myo-(3OH)IP5
Definition date:	2023-06-29
Last modified:	2023-11-10
Release date:	2023-11-15
Identifier:	(1R,2R,3R,4S,5R,6R)-6-hydroxycyclohexane-1,2,3,4,5-pentayl pentakis[dihydrogen (phosphate)]

UJF

UJF
Name:	4-[4-(2-azanylethyl)-2-iodanyl-phenoxy]phenol
Formula:	C14 H14 I N O2
SMILES:	NCCc1ccc(Oc2ccc(O)cc2)c(I)c1
InChi:	InChI=1S/C14H14INO2/c15-13-9-10(7-8-16)1-6-14(13)18-12-4-2-11(17)3-5-12/h1-6,9,17H,7-8,16H2
Definition date:	2023-06-07
Last modified:	2023-11-10
Release date:	2023-11-15
Identifier:	4-[4-(2-azanylethyl)-2-iodanyl-phenoxy]phenol

UJL

UJL
Name:	1-[(7~{S})-5,7-dihydro-4~{H}-thieno[2,3-c]pyran-7-yl]-~{N}-methyl-methanamine
Formula:	C9 H13 N O S
SMILES:	CNC[CH]1OCCc2ccsc12
InChi:	InChI=1S/C9H13NOS/c1-10-6-8-9-7(2-4-11-8)3-5-12-9/h3,5,8,10H,2,4,6H2,1H3/t8-/m0/s1
Synonyms:	Ulotaront
Definition date:	2023-06-07
Last modified:	2023-11-10
Release date:	2023-11-15
Identifier:	1-[(7~{S})-5,7-dihydro-4~{H}-thieno[2,3-c]pyran-7-yl]-~{N}-methyl-methanamine

ZOW

ZOW
Name:	(1R,2S,3S,4R,5S,6S)-2,3-dihydroxy-5,6-bis(phosphonooxy)cyclohexane-1,4-diyl bis[trihydrogen (diphosphate)]
Formula:	C6 H18 O24 P6
SMILES:	OP(=O)(O)OC1C(OP(=O)(O)OP(=O)(O)O)C(O)C(O)C(OP(=O)(O)OP(=O)(O)O)C1OP(=O)(O)O
InChi:	InChI=1S/C6H18O24P6/c7-1-2(8)4(28-36(23,24)30-34(18,19)20)6(26-32(12,13)14)5(25-31(9,10)11)3(1)27-35(21,22)29-33(15,16)17/h1-8H,(H,21,22)(H,23,24)(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3+,4+,5-,6-/m0/s1
Definition date:	2023-06-29
Last modified:	2023-11-10
Release date:	2023-11-15
Identifier:	(1R,2S,3S,4R,5S,6S)-2,3-dihydroxy-5,6-bis(phosphonooxy)cyclohexane-1,4-diyl bis[trihydrogen (diphosphate)]

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