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PDB Info pages Status search Chemie search: 35755 results BIRD

X5N

X5N
Name:	(6P)-6-[(4R)-imidazo[1,2-a]pyridin-3-yl]-4-(piperidin-4-yl)-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
Formula:	C19 H19 N5 O2
SMILES:	O=C1COc2ccc(nc2N1C1CCNCC1)c1cnc2ccccn21
InChi:	InChI=1S/C19H19N5O2/c25-18-12-26-16-5-4-14(15-11-21-17-3-1-2-10-23(15)17)22-19(16)24(18)13-6-8-20-9-7-13/h1-5,10-11,13,20H,6-9,12H2
Definition date:	2023-10-23
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	(6P)-6-[(4R)-imidazo[1,2-a]pyridin-3-yl]-4-(piperidin-4-yl)-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

X7F

X7F
Name:	5,8-bis(oxidanyl)naphthalene-1,4-dione
Formula:	C10 H6 O4
SMILES:	Oc1ccc(O)c2C(=O)C=CC(=O)c12
InChi:	InChI=1S/C10H6O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-4,11-12H
Definition date:	2023-10-24
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	5,8-bis(oxidanyl)naphthalene-1,4-dione

WS8

WS8
Name:	(3,5-dimethoxyphenyl)boronic acid
Formula:	C8 H11 B O4
SMILES:	COc1cc(cc(OC)c1)B(O)O
InChi:	InChI=1S/C8H11BO4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5,10-11H,1-2H3
Definition date:	2023-10-11
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	(3,5-dimethoxyphenyl)boronic acid

Z53

Z53
Name:	(6S,9aS)-6-[(2S)-butan-2-yl]-4,7-bis(oxidanylidene)-8-(phenanthren-9-ylmethyl)-N-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
Formula:	C31 H35 F3 N4 O3
SMILES:	CC[CH](C)[CH]1N2[CH](CN(Cc3cc4ccccc4c5ccccc35)C1=O)N(CCC2=O)C(=O)NCCCC(F)(F)F
InChi:	InChI=1S/C31H35F3N4O3/c1-3-20(2)28-29(40)36(18-22-17-21-9-4-5-10-23(21)25-12-7-6-11-24(22)25)19-26-37(16-13-27(39)38(26)28)30(41)35-15-8-14-31(32,33)34/h4-7,9-12,17,20,26,28H,3,8,13-16,18-19H2,1-2H3,(H,35,41)/t20-,26+,28-/m0/s1
Synonyms:	2-(4-(3-tert-butyl-5-(3-thiazol-2-ylureido)-1H-pyrazol-1-yl)phenyl)acetic acid
Definition date:	2023-02-10
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	(6~{S},9~{a}~{S})-6-[(2~{S})-butan-2-yl]-4,7-bis(oxidanylidene)-8-(phenanthren-9-ylmethyl)-~{N}-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide

WBW

WBW
Name:	(6S,9aS)-8-(anthracen-9-ylmethyl)-6-[(2S)-butan-2-yl]-4,7-bis(oxidanylidene)-N-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
Formula:	C31 H35 F3 N4 O3
SMILES:	CC[CH](C)[CH]1N2[CH](CN(Cc3c4ccccc4cc5ccccc35)C1=O)N(CCC2=O)C(=O)NCCCC(F)(F)F
InChi:	InChI=1S/C31H35F3N4O3/c1-3-20(2)28-29(40)36(18-25-23-11-6-4-9-21(23)17-22-10-5-7-12-24(22)25)19-26-37(16-13-27(39)38(26)28)30(41)35-15-8-14-31(32,33)34/h4-7,9-12,17,20,26,28H,3,8,13-16,18-19H2,1-2H3,(H,35,41)/t20-,26+,28-/m0/s1
Definition date:	2023-02-10
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	(6~{S},9~{a}~{S})-8-(anthracen-9-ylmethyl)-6-[(2~{S})-butan-2-yl]-4,7-bis(oxidanylidene)-~{N}-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide

Y6O

Y6O
Name:	(2~{S})-3-cyclohexyl-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(1~{R},2~{R},3~{S})-3-ethyl-2-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-cyclohexyl]oxy-6-(hydroxymethyl)-5-oxidanyl-3-(phenylcarbonyloxy)oxan-4-yl]oxy-propanoic acid
Formula:	C36 H54 O14
SMILES:	CC[CH]1CCC[CH](O[CH]2O[CH](CO)[CH](O)[CH](O[CH](CC3CCCCC3)C(O)=O)[CH]2OC(=O)c4ccccc4)[CH]1O[CH]5O[CH](C)[CH](O)[CH](O)[CH]5O
InChi:	InChI=1S/C36H54O14/c1-3-21-15-10-16-23(30(21)50-35-29(41)28(40)26(38)19(2)45-35)47-36-32(49-34(44)22-13-8-5-9-14-22)31(27(39)25(18-37)48-36)46-24(33(42)43)17-20-11-6-4-7-12-20/h5,8-9,13-14,19-21,23-32,35-41H,3-4,6-7,10-12,15-18H2,1-2H3,(H,42,43)/t19-,21-,23+,24-,25+,26+,27-,28+,29-,30+,31-,32+,35-,36+/m0/s1
Definition date:	2023-11-23
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	(2~{S})-3-cyclohexyl-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(1~{R},2~{R},3~{S})-3-ethyl-2-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-cyclohexyl]oxy-6-(hydroxymethyl)-5-oxidanyl-3-(phenylcarbonyloxy)oxan-4-yl]oxy-propanoic acid

WU3

WU3
Name:	(2S)-2-dodecylsulfanylpropanoic acid
Formula:	C15 H30 O2 S
SMILES:	CCCCCCCCCCCCS[CH](C)C(O)=O
InChi:	InChI=1S/C15H30O2S/c1-3-4-5-6-7-8-9-10-11-12-13-18-14(2)15(16)17/h14H,3-13H2,1-2H3,(H,16,17)/t14-/m0/s1
Definition date:	2023-10-13
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	(2~{S})-2-dodecylsulfanylpropanoic acid

Y6T

Y6T
Name:	(2~{S})-3-cyclohexyl-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(1~{R},2~{R},3~{S},5~{R})-3-ethyl-2-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-[3-[1-[3-oxidanylidene-3-[(3,6,8-trisulfonaphthalen-1-yl)amino]propyl]-1,2,3-triazol-4-yl]propylcarbamoyl]cyclohexyl]oxy-6-(hydroxymethyl)-5-oxidanyl-3-(phenylcarbonyloxy)oxan-4-yl]oxy-propanoic acid
Formula:	C55 H73 N5 O25 S3
SMILES:	CC[CH]1C[CH](C[CH](O[CH]2O[CH](CO)[CH](O)[CH](O[CH](CC3CCCCC3)C(O)=O)[CH]2OC(=O)c4ccccc4)[CH]1O[CH]5O[CH](C)[CH](O)[CH](O)[CH]5O)C(=O)NCCCc6cn(CCC(=O)Nc7cc(cc8cc(cc(c78)[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O)nn6
InChi:	InChI=1S/C55H73N5O25S3/c1-3-30-20-33(51(67)56-17-10-15-34-26-60(59-58-34)18-16-42(62)57-37-24-35(86(71,72)73)21-32-22-36(87(74,75)76)25-41(43(32)37)88(77,78)79)23-38(48(30)85-54-47(66)46(65)44(63)28(2)80-54)82-55-50(84-53(70)31-13-8-5-9-14-31)49(45(64)40(27-61)83-55)81-39(52(68)69)19-29-11-6-4-7-12-29/h5,8-9,13-14,21-22,24-26,28-30,33,38-40,44-50,54-55,61,63-66H,3-4,6-7,10-12,15-20,23,27H2,1-2H3,(H,56,67)(H,57,62)(H,68,69)(H,71,72,73)(H,74,75,76)(H,77,78,79)/t28-,30-,33+,38+,39-,40+,44+,45-,46+,47-,48+,49-,50+,54-,55+/m0/s1
Definition date:	2023-11-23
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	(2~{S})-3-cyclohexyl-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(1~{R},2~{R},3~{S},5~{R})-3-ethyl-2-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-[3-[1-[3-oxidanylidene-3-[(3,6,8-trisulfonaphthalen-1-yl)amino]propyl]-1,2,3-triazol-4-yl]propylcarbamoyl]cyclohexyl]oxy-6-(hydroxymethyl)-5-oxidanyl-3-(phenylcarbonyloxy)oxan-4-yl]oxy-propanoic acid

WU8

WU8
Name:	3-dodecylsulfanyl-2,2-dimethyl-propanoic acid
Formula:	C17 H34 O2 S
SMILES:	CCCCCCCCCCCCSCC(C)(C)C(O)=O
InChi:	InChI=1S/C17H34O2S/c1-4-5-6-7-8-9-10-11-12-13-14-20-15-17(2,3)16(18)19/h4-15H2,1-3H3,(H,18,19)
Definition date:	2023-10-13
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	3-dodecylsulfanyl-2,2-dimethyl-propanoic acid

WWE

WWE
Name:	3-dodecylsulfanyl-3-methyl-butanoic acid
Formula:	C17 H34 O2 S
SMILES:	CCCCCCCCCCCCSC(C)(C)CC(O)=O
InChi:	InChI=1S/C17H34O2S/c1-4-5-6-7-8-9-10-11-12-13-14-20-17(2,3)15-16(18)19/h4-15H2,1-3H3,(H,18,19)
Definition date:	2023-10-16
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	3-dodecylsulfanyl-3-methyl-butanoic acid

WWK

WWK
Name:	3-dodecylsulfanylpropanoic acid
Formula:	C15 H30 O2 S
SMILES:	CCCCCCCCCCCCSCCC(O)=O
InChi:	InChI=1S/C15H30O2S/c1-2-3-4-5-6-7-8-9-10-11-13-18-14-12-15(16)17/h2-14H2,1H3,(H,16,17)
Definition date:	2023-10-16
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	3-dodecylsulfanylpropanoic acid

YDT

YDT
Name:	N-[(5-fluoranyl-1-benzofuran-4-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide
Formula:	C22 H22 F N5 O4 S
SMILES:	Cn1c(C)c(cc1C(=O)NCc2c(F)ccc3occc23)[S](=O)(=O)N4CCc5[nH]ncc5C4
InChi:	InChI=1S/C22H22FN5O4S/c1-13-21(33(30,31)28-7-5-18-14(12-28)10-25-26-18)9-19(27(13)2)22(29)24-11-16-15-6-8-32-20(15)4-3-17(16)23/h3-4,6,8-10H,5,7,11-12H2,1-2H3,(H,24,29)(H,25,26)
Definition date:	2023-12-03
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	~{N}-[(5-fluoranyl-1-benzofuran-4-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide

6I5

6I5
Name:	[3-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methoxy-phenyl] ethanesulfonate
Formula:	C24 H24 N4 O5 S
SMILES:	CC[S](=O)(=O)Oc1ccc(OC)c(c1)c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C
InChi:	InChI=1S/C24H24N4O5S/c1-5-34(30,31)33-18-6-7-22(32-4)19(10-18)21-14-27-23-20(21)9-16(13-26-23)15-8-17(12-25-11-15)24(29)28(2)3/h6-14H,5H2,1-4H3,(H,26,27)
Definition date:	2023-02-07
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	[3-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-4-methoxy-phenyl] ethanesulfonate

BZ2

BZ2
Name:	1-benzofuran-2-carboxylic acid
Formula:	C9 H6 O3
SMILES:	O=C(O)c2oc1ccccc1c2
InChi:	InChI=1S/C9H6O3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)
Definition date:	2009-08-11
Last modified:	2024-10-18
Identifier:	1-benzofuran-2-carboxylic acid

A1AUE

A1AUE
Name:	2-(2-chloroethoxy)-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]benzene-1-sulfonamide
Formula:	C14 H16 Cl N5 O5 S
SMILES:	Cc1nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)nc(OC)n1
InChi:	InChI=1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21)
Definition date:	2024-06-05
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	2-(2-chloroethoxy)-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]benzene-1-sulfonamide

A1AUH

A1AUH
Name:	2-(2-fluoroethoxy)-N-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]benzene-1-sulfonamide
Formula:	C15 H17 F N4 O5 S
SMILES:	O=C(Nc1nc(C)cc(OC)n1)NS(=O)(=O)c1ccccc1OCCF
InChi:	InChI=1S/C15H17FN4O5S/c1-10-9-13(24-2)18-14(17-10)19-15(21)20-26(22,23)12-6-4-3-5-11(12)25-8-7-16/h3-6,9H,7-8H2,1-2H3,(H2,17,18,19,20,21)
Definition date:	2024-06-05
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	2-(2-fluoroethoxy)-N-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]benzene-1-sulfonamide

A1BC9

A1BC9
Name:	3-[3-(dimethylamino)-6-(dimethyl-$l^{4}-azanylidene)xanthen-9-yl]-4-(dimethylsulfamoylcarbamoyl)benzoic acid
Formula:	C27 H29 N4 O6 S
SMILES:	CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(=O)N[S](=O)(=O)N(C)C)C(O)=O)=[N](C)C)c1
InChi:	InChI=1S/C27H29N4O6S/c1-29(2)17-8-11-20-23(14-17)37-24-15-18(30(3)4)9-12-21(24)25(20)22-13-16(27(33)34)7-10-19(22)26(32)28-38(35,36)31(5)6/h7-15H,1-6H3,(H,28,32)(H,33,34)
Definition date:	2024-10-14
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	3-[3-(dimethylamino)-6-(dimethyl-$l^{4}-azanylidene)xanthen-9-yl]-4-(dimethylsulfamoylcarbamoyl)benzoic acid

A1BCT

A1BCT
Name:	1-{(3S)-3-[3-(4-amino-1,3,5-triazin-2-yl)-5-chlorophenyl]morpholin-4-yl}propan-1-one
Formula:	C16 H18 Cl N5 O2
SMILES:	O=C(CC)N1CCOCC1c1cc(cc(Cl)c1)c1ncnc(N)n1
InChi:	InChI=1S/C16H18ClN5O2/c1-2-14(23)22-3-4-24-8-13(22)10-5-11(7-12(17)6-10)15-19-9-20-16(18)21-15/h5-7,9,13H,2-4,8H2,1H3,(H2,18,19,20,21)
Definition date:	2024-10-04
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	1-{(3S)-3-[3-(4-amino-1,3,5-triazin-2-yl)-5-chlorophenyl]morpholin-4-yl}propan-1-one

A1A2J

A1A2J
Name:	(2S,4S)-4-amino-1-benzoylpyrrolidine-2-carbaldehyde
Formula:	C12 H14 N2 O3
SMILES:	NC1CC(C(=O)O)N(C1)C(=O)c1ccccc1
InChi:	InChI=1S/C12H14N2O3/c13-9-6-10(12(16)17)14(7-9)11(15)8-4-2-1-3-5-8/h1-5,9-10H,6-7,13H2,(H,16,17)/t9-,10-/m0/s1
Definition date:	2024-08-18
Last modified:	2024-10-18
Release date:	2024-10-23
Identifier:	(4S)-4-amino-1-benzoyl-L-proline

U8S

U8S
Name:	3-[(2S)-2-hydroxy-2,3-dihydro-1H-imidazol-4-yl]-L-alanine
Formula:	C6 H11 N3 O3
SMILES:	NC(CC1=CNC(O)N1)C(=O)O
InChi:	InChI=1S/C6H11N3O3/c7-4(5(10)11)1-3-2-8-6(12)9-3/h2,4,6,8-9,12H,1,7H2,(H,10,11)/t4-,6-/m0/s1
Definition date:	2022-08-10
Last modified:	2024-10-15
Release date:	2023-10-18
Identifier:	3-[(2S)-2-hydroxy-2,3-dihydro-1H-imidazol-4-yl]-L-alanine

A
Name:	ADENOSINE-5'-MONOPHOSPHATE
Formula:	C10 H14 N5 O7 P
SMILES:	O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:	InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Definition date:	1999-07-08
Last modified:	2024-10-15
Identifier:	5'-adenylic acid

A1H2I

A1H2I
Name:	(2~{S})-2-azanyl-3-[(3~{S})-5-oxidanyl-2-oxidanylidene-1,3-dihydroindol-3-yl]propanoic acid
Formula:	C11 H12 N2 O4
SMILES:	N[CH](C[CH]1C(=O)Nc2ccc(O)cc12)C(O)=O
InChi:	InChI=1S/C11H12N2O4/c12-8(11(16)17)4-7-6-3-5(14)1-2-9(6)13-10(7)15/h1-3,7-8,14H,4,12H2,(H,13,15)(H,16,17)/t7-,8-/m0/s1
Definition date:	2024-01-18
Last modified:	2024-10-15
Release date:	2024-05-01
Identifier:	(2~{S})-2-azanyl-3-[(3~{S})-5-oxidanyl-2-oxidanylidene-1,3-dihydroindol-3-yl]propanoic acid

WHK

WHK
Name:	1-[1,1-bis(oxidanyl)-3,4-dihydro-2,1$l^{4}-benzoxaborinin-7-yl]-3-(phenylmethyl)thiourea
Formula:	C16 H18 B N2 O3 S
SMILES:	O[B]1(O)OCCc2ccc(NC(=S)NCc3ccccc3)cc12
InChi:	InChI=1S/C16H18BN2O3S/c20-17(21)15-10-14(7-6-13(15)8-9-22-17)19-16(23)18-11-12-4-2-1-3-5-12/h1-7,10,20-21H,8-9,11H2,(H2,18,19,23)
Definition date:	2023-10-04
Last modified:	2024-10-11
Release date:	2024-10-16
Identifier:	1-[1,1-bis(oxidanyl)-3,4-dihydro-2,1$l^{4}-benzoxaborinin-7-yl]-3-(phenylmethyl)thiourea

R60

R60
Name:	7-fluoranyl-~{N},~{N}-dimethyl-1-benzofuran-2-carboxamide
Formula:	C11 H10 F N O2
SMILES:	CN(C)C(=O)c1oc2c(F)cccc2c1
InChi:	InChI=1S/C11H10FNO2/c1-13(2)11(14)9-6-7-4-3-5-8(12)10(7)15-9/h3-6H,1-2H3
Definition date:	2023-08-30
Last modified:	2024-10-11
Release date:	2024-10-16
Identifier:	7-fluoranyl-~{N},~{N}-dimethyl-1-benzofuran-2-carboxamide

WJE

WJE
Name:	(4~{Z})-7,9-bis(bromanyl)-8-oxidanyl-4-(phenylazanylmethylidene)-1,2-dihydrodibenzofuran-3-one
Formula:	C19 H13 Br2 N O3
SMILES:	Oc1c(Br)cc2oc3c(CCC(=O)C3=CNc4ccccc4)c2c1Br
InChi:	InChI=1S/C19H13Br2NO3/c20-13-8-15-16(17(21)18(13)24)11-6-7-14(23)12(19(11)25-15)9-22-10-4-2-1-3-5-10/h1-5,8-9,22,24H,6-7H2
Definition date:	2023-10-05
Last modified:	2024-10-11
Release date:	2024-10-16
Identifier:	(4~{Z})-7,9-bis(bromanyl)-8-oxidanyl-4-(phenylazanylmethylidene)-1,2-dihydrodibenzofuran-3-one

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