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PDB Info pages Status search Chemie search: 43993 results BIRD

5KC

5KC
Name:	(2S,3S)-2-azanyl-4-(2-hydroxy-2-oxoethylamino)-3-oxidanyl-butanoic acid
Formula:	C6 H12 N2 O5
SMILES:	N[CH]([CH](O)CNCC(O)=O)C(O)=O
InChi:	InChI=1S/C6H12N2O5/c7-5(6(12)13)3(9)1-8-2-4(10)11/h3,5,8-9H,1-2,7H2,(H,10,11)(H,12,13)/t3-,5-/m0/s1
Definition date:	2021-08-20
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	(2~{S},3~{S})-2-azanyl-4-(2-hydroxy-2-oxoethylamino)-3-oxidanyl-butanoic acid

5OI

5OI
Name:	(1S)-1-[4-ethyl-6-(1,3-oxazol-5-yl)quinazolin-2-yl]-3-methylbutan-1-amine
Formula:	C18 H22 N4 O
SMILES:	CC(C)CC(N)c1nc(CC)c2cc(ccc2n1)c1cnco1
InChi:	InChI=1S/C18H22N4O/c1-4-15-13-8-12(17-9-20-10-23-17)5-6-16(13)22-18(21-15)14(19)7-11(2)3/h5-6,8-11,14H,4,7,19H2,1-3H3/t14-/m0/s1
Definition date:	2021-07-21
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	(1S)-1-[4-ethyl-6-(1,3-oxazol-5-yl)quinazolin-2-yl]-3-methylbutan-1-amine

5P6

5P6
Name:	2-[(1S)-1-amino-3-methylbutyl]-6-(pyridin-4-yl)quinoline-4-carbonitrile
Formula:	C20 H20 N4
SMILES:	CC(C)CC(N)c1cc(C#N)c2cc(ccc2n1)c1ccncc1
InChi:	InChI=1S/C20H20N4/c1-13(2)9-18(22)20-11-16(12-21)17-10-15(3-4-19(17)24-20)14-5-7-23-8-6-14/h3-8,10-11,13,18H,9,22H2,1-2H3/t18-/m0/s1
Definition date:	2021-07-21
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	2-[(1S)-1-amino-3-methylbutyl]-6-(pyridin-4-yl)quinoline-4-carbonitrile

5QI

5QI
Name:	N-[3-(difluoromethoxy)-4-(1,3-oxazol-5-yl)phenyl]-D-leucinamide
Formula:	C16 H19 F2 N3 O3
SMILES:	CC(C)CC(N)C(=O)Nc1cc(OC(F)F)c(cc1)c1cnco1
InChi:	InChI=1S/C16H19F2N3O3/c1-9(2)5-12(19)15(22)21-10-3-4-11(14-7-20-8-23-14)13(6-10)24-16(17)18/h3-4,6-9,12,16H,5,19H2,1-2H3,(H,21,22)/t12-/m1/s1
Definition date:	2021-07-21
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	N-[3-(difluoromethoxy)-4-(1,3-oxazol-5-yl)phenyl]-D-leucinamide

HWX

HWX
Name:	2-[[(3S)-3-acetamido-4-[[(2R)-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butyl]amino]ethanoic acid
Formula:	C11 H20 N4 O6
SMILES:	C[CH](NC(=O)[CH](CCNCC(O)=O)NC(C)=O)C(=O)NO
InChi:	InChI=1S/C11H20N4O6/c1-6(10(19)15-21)13-11(20)8(14-7(2)16)3-4-12-5-9(17)18/h6,8,12,21H,3-5H2,1-2H3,(H,13,20)(H,14,16)(H,15,19)(H,17,18)/t6-,8+/m1/s1
Definition date:	2021-02-22
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	2-[[(3~{S})-3-acetamido-4-[[(2~{R})-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butyl]amino]ethanoic acid

HX6

HX6
Name:	N-oxidanyl-4-[(4-sulfamoylphenyl)methyl]benzamide
Formula:	C14 H14 N2 O4 S
SMILES:	N[S](=O)(=O)c1ccc(Cc2ccc(cc2)C(=O)NO)cc1
InChi:	InChI=1S/C14H14N2O4S/c15-21(19,20)13-7-3-11(4-8-13)9-10-1-5-12(6-2-10)14(17)16-18/h1-8,18H,9H2,(H,16,17)(H2,15,19,20)
Definition date:	2021-02-22
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	~{N}-oxidanyl-4-[(4-sulfamoylphenyl)methyl]benzamide

HX9

HX9
Name:	(2~{R},6~{S})-2,6-diacetamido-7-[[(2~{R})-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-7-oxidanylidene-heptanoic acid
Formula:	C14 H24 N4 O7
SMILES:	C[CH](NC(=O)[CH](CCC[CH](NC(C)=O)C(O)=O)NC(C)=O)C(=O)NO
InChi:	InChI=1S/C14H24N4O7/c1-7(12(21)18-25)15-13(22)10(16-8(2)19)5-4-6-11(14(23)24)17-9(3)20/h7,10-11,25H,4-6H2,1-3H3,(H,15,22)(H,16,19)(H,17,20)(H,18,21)(H,23,24)/t7-,10+,11-/m1/s1
Definition date:	2021-02-22
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	(2~{R},6~{S})-2,6-diacetamido-7-[[(2~{R})-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-7-oxidanylidene-heptanoic acid

HXF

HXF
Name:	2-[[(3S)-3-acetamido-4-[[(2R)-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butyl]-(phenylmethyl)amino]ethanoic acid
Formula:	C18 H26 N4 O6
SMILES:	C[CH](NC(=O)[CH](CCN(CC(O)=O)Cc1ccccc1)NC(C)=O)C(=O)NO
InChi:	InChI=1S/C18H26N4O6/c1-12(17(26)21-28)19-18(27)15(20-13(2)23)8-9-22(11-16(24)25)10-14-6-4-3-5-7-14/h3-7,12,15,28H,8-11H2,1-2H3,(H,19,27)(H,20,23)(H,21,26)(H,24,25)/t12-,15+/m1/s1
Definition date:	2021-02-22
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	2-[[(3~{S})-3-acetamido-4-[[(2~{R})-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butyl]-(phenylmethyl)amino]ethanoic acid

HXO

HXO
Name:	(2S)-2-acetamido-N-[(2R)-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]-3-(4-sulfamoylphenyl)propanamide
Formula:	C14 H20 N4 O6 S
SMILES:	C[CH](NC(=O)[CH](Cc1ccc(cc1)[S](N)(=O)=O)NC(C)=O)C(=O)NO
InChi:	InChI=1S/C14H20N4O6S/c1-8(13(20)18-22)16-14(21)12(17-9(2)19)7-10-3-5-11(6-4-10)25(15,23)24/h3-6,8,12,22H,7H2,1-2H3,(H,16,21)(H,17,19)(H,18,20)(H2,15,23,24)/t8-,12+/m1/s1
Definition date:	2021-02-22
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	(2~{S})-2-acetamido-~{N}-[(2~{R})-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]-3-(4-sulfamoylphenyl)propanamide

HXR

HXR
Name:	N-oxidanyl-2-[4-(4-sulfamoylphenyl)phenyl]ethanamide
Formula:	C14 H14 N2 O4 S
SMILES:	N[S](=O)(=O)c1ccc(cc1)c2ccc(CC(=O)NO)cc2
InChi:	InChI=1S/C14H14N2O4S/c15-21(19,20)13-7-5-12(6-8-13)11-3-1-10(2-4-11)9-14(17)16-18/h1-8,18H,9H2,(H,16,17)(H2,15,19,20)
Definition date:	2021-02-22
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	~{N}-oxidanyl-2-[4-(4-sulfamoylphenyl)phenyl]ethanamide

HY6

HY6
Name:	N-[2-(oxidanylamino)-2-oxidanylidene-ethyl]-2-(4-sulfamoylphenyl)ethanamide
Formula:	C10 H13 N3 O5 S
SMILES:	N[S](=O)(=O)c1ccc(CC(=O)NCC(=O)NO)cc1
InChi:	InChI=1S/C10H13N3O5S/c11-19(17,18)8-3-1-7(2-4-8)5-9(14)12-6-10(15)13-16/h1-4,16H,5-6H2,(H,12,14)(H,13,15)(H2,11,17,18)
Definition date:	2021-02-22
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	~{N}-[2-(oxidanylamino)-2-oxidanylidene-ethyl]-2-(4-sulfamoylphenyl)ethanamide

HY9

HY9
Name:	2-[[(3S)-3-acetamido-4-[[(2R)-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butyl]-(cyclopentylmethyl)amino]ethanoic acid
Formula:	C17 H30 N4 O6
SMILES:	C[CH](NC(=O)[CH](CCN(CC1CCCC1)CC(O)=O)NC(C)=O)C(=O)NO
InChi:	InChI=1S/C17H30N4O6/c1-11(16(25)20-27)18-17(26)14(19-12(2)22)7-8-21(10-15(23)24)9-13-5-3-4-6-13/h11,13-14,27H,3-10H2,1-2H3,(H,18,26)(H,19,22)(H,20,25)(H,23,24)/t11-,14+/m1/s1
Definition date:	2021-02-22
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	2-[[(3~{S})-3-acetamido-4-[[(2~{R})-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butyl]-(cyclopentylmethyl)amino]ethanoic acid

HYR

HYR
Name:	N-(2-phenoxyethyl)methanethioamide
Formula:	C9 H11 N O S
SMILES:	S=CNCCOc1ccccc1
InChi:	InChI=1S/C9H11NOS/c12-8-10-6-7-11-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,10,12)
Definition date:	2021-02-24
Last modified:	2022-02-18
Release date:	2022-02-23
Identifier:	~{N}-(2-phenoxyethyl)methanethioamide

4VH

4VH
Name:	N-[2-[4-[(2S)-3-(2-hydroxyethylamino)-3-oxidanylidene-2-(2-phenoxyethanoylamino)propyl]-1,2,3-triazol-1-yl]ethyl]-4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-benzamide
Formula:	C30 H38 N6 O10 S
SMILES:	OCCNC(=O)[CH](Cc1cn(CCNC(=O)c2ccc(S[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)cc2)nn1)NC(=O)COc4ccccc4
InChi:	InChI=1S/C30H38N6O10S/c37-13-11-32-29(44)22(33-24(39)17-45-20-4-2-1-3-5-20)14-19-15-36(35-34-19)12-10-31-28(43)18-6-8-21(9-7-18)47-30-27(42)26(41)25(40)23(16-38)46-30/h1-9,15,22-23,25-27,30,37-38,40-42H,10-14,16-17H2,(H,31,43)(H,32,44)(H,33,39)/t22-,23+,25-,26-,27+,30-/m0/s1
Definition date:	2021-08-06
Last modified:	2022-02-15
Release date:	2022-02-16
Identifier:	~{N}-[2-[4-[(2~{S})-3-(2-hydroxyethylamino)-3-oxidanylidene-2-(2-phenoxyethanoylamino)propyl]-1,2,3-triazol-1-yl]ethyl]-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-benzamide

Y37

Y37
Name:	(1R,4R)-4-fluoro-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopent-2-ene-1-carboxylic acid
Formula:	C14 H18 F N2 O7 P
SMILES:	C1C(C(=CC1C(O)=O)NCc2c(cnc(C)c2O)COP(O)(O)=O)F
InChi:	InChI=1S/C14H18FN2O7P/c1-7-13(18)10(9(4-16-7)6-24-25(21,22)23)5-17-12-3-8(14(19)20)2-11(12)15/h3-4,8,11,17-18H,2,5-6H2,1H3,(H,19,20)(H2,21,22,23)/t8-,11-/m1/s1
Definition date:	2021-02-01
Last modified:	2022-02-11
Release date:	2022-02-16
Identifier:	(1R,4R)-4-fluoro-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopent-2-ene-1-carboxylic acid

Y3D

Y3D
Name:	(1R,3S)-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-oxocyclopentane-1-carboxylic acid
Formula:	C14 H17 N2 O8 P
SMILES:	[C@H](c1c(cnc(C)c1O)COP(=O)(O)O)=NC2CC(CC2=O)C(O)=O
InChi:	InChI=1S/C14H17N2O8P/c1-7-13(18)10(9(4-15-7)6-24-25(21,22)23)5-16-11-2-8(14(19)20)3-12(11)17/h4-5,8,11,18H,2-3,6H2,1H3,(H,19,20)(H2,21,22,23)/b16-5+/t8-,11+/m1/s1
Definition date:	2021-02-01
Last modified:	2022-02-11
Release date:	2022-02-16
Identifier:	(1R,3S)-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-oxocyclopentane-1-carboxylic acid

J50

J50
Name:	8-(2-chloroacetyl)-4-((5-phenylfuran-2-yl)methyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
Formula:	C20 H21 Cl N2 O3 S
SMILES:	ClCC(=O)N1CCC2(CC1)SCC(=O)N2Cc3oc(cc3)c4ccccc4
InChi:	InChI=1S/C20H21ClN2O3S/c21-12-18(24)22-10-8-20(9-11-22)23(19(25)14-27-20)13-16-6-7-17(26-16)15-4-2-1-3-5-15/h1-7H,8-14H2
Definition date:	2021-04-09
Last modified:	2022-02-11
Release date:	2022-02-16
Identifier:	8-(2-chloranylethanoyl)-4-[(5-phenylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one

Z3J

Z3J
Name:	5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-[(2-oxa-6-azaspiro[3.4]octan-6-yl)methyl]-1-benzofuran-3-carboxamide
Formula:	C23 H24 N2 O5
SMILES:	CNC(=O)c1c2c(oc1c1ccc(O)cc1)ccc(O)c2CN1CCC2(C1)COC2
InChi:	InChI=1S/C23H24N2O5/c1-24-22(28)20-19-16(10-25-9-8-23(11-25)12-29-13-23)17(27)6-7-18(19)30-21(20)14-2-4-15(26)5-3-14/h2-7,26-27H,8-13H2,1H3,(H,24,28)
Definition date:	2021-04-08
Last modified:	2022-02-11
Release date:	2022-02-16
Identifier:	5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-[(2-oxa-6-azaspiro[3.4]octan-6-yl)methyl]-1-benzofuran-3-carboxamide

VTY

VTY
Name:	(5S)-5-hydroxy-3-methylfuran-2(5H)-one
Formula:	C5 H6 O3
SMILES:	CC1=CC(OC1=O)O
InChi:	InChI=1S/C5H6O3/c1-3-2-4(6)8-5(3)7/h2,4,6H,1H3/t4-/m0/s1
Definition date:	2020-09-14
Last modified:	2022-02-11
Release date:	2022-02-16
Identifier:	(5S)-5-hydroxy-3-methylfuran-2(5H)-one

J5X

J5X
Name:	Gibberellin A9
Formula:	C19 H24 O4
SMILES:	C[C]12CCC[C]3(OC1=O)[CH]4CC[CH]5C[C]4(CC5=C)[CH]([CH]23)C(O)=O
InChi:	InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1
Definition date:	2021-04-13
Last modified:	2022-02-11
Release date:	2022-02-16

YOV

YOV
Name:	4-chloro-5-{4-[2-(dimethylamino)ethyl]anilino}-2-methylpyridazin-3(2H)-one
Formula:	C15 H19 Cl N4 O
SMILES:	CN1N=CC(Nc2ccc(CCN(C)C)cc2)=C(Cl)C1=O
InChi:	InChI=1S/C15H19ClN4O/c1-19(2)9-8-11-4-6-12(7-5-11)18-13-10-17-20(3)15(21)14(13)16/h4-7,10,18H,8-9H2,1-3H3
Definition date:	2021-03-18
Last modified:	2022-02-11
Release date:	2022-02-16
Identifier:	4-chloro-5-{4-[2-(dimethylamino)ethyl]anilino}-2-methylpyridazin-3(2H)-one

J9L

J9L
Name:	(5S)-2-(methylamino)-5-[(1R)-1-(4-methyl-1H-indol-3-yl)ethyl]-1,3-oxazol-4-one
Formula:	C15 H17 N3 O2
SMILES:	CNC1=NC(=O)[CH](O1)[CH](C)c2c[nH]c3cccc(C)c23
InChi:	InChI=1S/C15H17N3O2/c1-8-5-4-6-11-12(8)10(7-17-11)9(2)13-14(19)18-15(16-3)20-13/h4-7,9,13,17H,1-3H3,(H,16,18,19)/t9-,13+/m1/s1
Definition date:	2021-04-28
Last modified:	2022-02-11
Release date:	2022-02-16
Identifier:	(5~{S})-2-(methylamino)-5-[(1~{R})-1-(4-methyl-1~{H}-indol-3-yl)ethyl]-1,3-oxazol-4-one

YA7

YA7
Name:	N-(5-(6-(2-((2S,6R)-2,6-dimethylmorpholino)pyridin-4-yl)-1-oxoisoindolin-4-yl)-2-methoxypyridin-3-yl)methanesulfonamide
Formula:	C26 H29 N5 O5 S
SMILES:	COc1ncc(cc1N[S](C)(=O)=O)c2cc(cc3C(=O)NCc23)c4ccnc(c4)N5C[CH](C)O[CH](C)C5
InChi:	InChI=1S/C26H29N5O5S/c1-15-13-31(14-16(2)36-15)24-10-17(5-6-27-24)18-7-20(22-12-28-25(32)21(22)8-18)19-9-23(30-37(4,33)34)26(35-3)29-11-19/h5-11,15-16,30H,12-14H2,1-4H3,(H,28,32)/t15-,16+
Definition date:	2021-02-15
Last modified:	2022-02-11
Release date:	2022-02-16
Identifier:	~{N}-[5-[6-[2-[(2~{S},6~{R})-2,6-dimethylmorpholin-4-yl]pyridin-4-yl]-1-oxidanylidene-2,3-dihydroisoindol-4-yl]-2-methoxy-pyridin-3-yl]methanesulfonamide

YAD

YAD
Name:	(phenylmethyl) (2~{S})-2-[5-oxidanyl-6-oxidanylidene-4-(2-pyridin-4-ylethylcarbamoyl)-1~{H}-pyrimidin-2-yl]pyrrolidine-1-carboxylate
Formula:	C24 H25 N5 O5
SMILES:	OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)OCc3ccccc3)C(=O)NCCc4ccncc4
InChi:	InChI=1S/C24H25N5O5/c30-20-19(22(31)26-13-10-16-8-11-25-12-9-16)27-21(28-23(20)32)18-7-4-14-29(18)24(33)34-15-17-5-2-1-3-6-17/h1-3,5-6,8-9,11-12,18,30H,4,7,10,13-15H2,(H,26,31)(H,27,28,32)/t18-/m0/s1
Definition date:	2021-02-15
Last modified:	2022-02-11
Release date:	2022-02-16
Identifier:	(phenylmethyl) (2~{S})-2-[5-oxidanyl-6-oxidanylidene-4-(2-pyridin-4-ylethylcarbamoyl)-1~{H}-pyrimidin-2-yl]pyrrolidine-1-carboxylate

YB4

YB4
Name:	~{N}-(2,6-diethylphenyl)-2-[[4-(4-methylpiperazin-1-yl)-2-(propanoylamino)phenyl]amino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
Formula:	C35 H42 N8 O2
SMILES:	CCC(=O)Nc1cc(ccc1Nc2ncc3CCc4n(ccc4C(=O)Nc5c(CC)cccc5CC)c3n2)N6CCN(C)CC6
InChi:	InChI=1S/C35H42N8O2/c1-5-23-9-8-10-24(6-2)32(23)39-34(45)27-15-16-43-30(27)14-11-25-22-36-35(40-33(25)43)38-28-13-12-26(21-29(28)37-31(44)7-3)42-19-17-41(4)18-20-42/h8-10,12-13,15-16,21-22H,5-7,11,14,17-20H2,1-4H3,(H,37,44)(H,39,45)(H,36,38,40)
Definition date:	2021-02-15
Last modified:	2022-02-11
Release date:	2022-02-16
Identifier:	~{N}-(2,6-diethylphenyl)-2-[[4-(4-methylpiperazin-1-yl)-2-(propanoylamino)phenyl]amino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide

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