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PDB Info pages Status search Chemie search: 35041 results BIRD

VF2

VF2
Name:	4-[(E)-2-[1-(7-chloranylheptyl)pyridin-1-ium-4-yl]ethenyl]-N,N-dimethyl-aniline
Formula:	C22 H30 Cl N2
SMILES:	CN(C)c1ccc(C=Cc2cc[n+](CCCCCCCCl)cc2)cc1
InChi:	InChI=1S/C22H30ClN2/c1-24(2)22-12-10-20(11-13-22)8-9-21-14-18-25(19-15-21)17-7-5-3-4-6-16-23/h8-15,18-19H,3-7,16-17H2,1-2H3/q+1
Definition date:	2021-05-12
Last modified:	2024-09-27
Release date:	2021-07-21
Identifier:	4-[(~{E})-2-[1-(7-chloranylheptyl)pyridin-1-ium-4-yl]ethenyl]-~{N},~{N}-dimethyl-aniline

PQI

PQI
Name:	1-[(4~{a}~{S})-7-chloranyl-8-(5-methyl-2~{H}-indazol-4-yl)-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one
Formula:	C23 H25 Cl N4 O2
SMILES:	CCC(=O)N1CCN2Cc3ccc(c(Cl)c3OC[CH]2C1)c4c(C)ccc5n[nH]cc45
InChi:	InChI=1S/C23H25ClN4O2/c1-3-20(29)28-9-8-27-11-15-5-6-17(22(24)23(15)30-13-16(27)12-28)21-14(2)4-7-19-18(21)10-25-26-19/h4-7,10,16H,3,8-9,11-13H2,1-2H3,(H,25,26)/t16-/m0/s1
Definition date:	2022-10-04
Last modified:	2024-09-27
Release date:	2023-07-12
Identifier:	1-[(4~{a}~{S})-7-chloranyl-8-(5-methyl-2~{H}-indazol-4-yl)-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one

Y3G

Y3G
Name:	5-ethynylpyrimidine-2,4(1H,3H)-dione
Formula:	C6 H4 N2 O2
SMILES:	C#CC=1C(NC(NC=1)=O)=O
InChi:	InChI=1S/C6H4N2O2/c1-2-4-3-7-6(10)8-5(4)9/h1,3H,(H2,7,8,9,10)
Definition date:	2021-02-01
Last modified:	2024-09-27
Release date:	2021-04-07
Identifier:	5-ethynylpyrimidine-2,4(1H,3H)-dione

UZ7

UZ7
Name:	phenyl hydrogen carbonate
Formula:	C7 H6 O3
SMILES:	c1cc(ccc1)OC(O)=O
InChi:	InChI=1S/C7H6O3/c8-7(9)10-6-4-2-1-3-5-6/h1-5H,(H,8,9)
Definition date:	2020-06-08
Last modified:	2024-09-27
Release date:	2020-06-17
Identifier:	phenyl hydrogen carbonate

N9R

N9R
Name:	~{N}-[6-(1-methylindol-3-yl)pyrimidin-4-yl]prop-2-enamide
Formula:	C16 H14 N4 O
SMILES:	Cn1cc(c2cc(NC(=O)C=C)ncn2)c3ccccc13
InChi:	InChI=1S/C16H14N4O/c1-3-16(21)19-15-8-13(17-10-18-15)12-9-20(2)14-7-5-4-6-11(12)14/h3-10H,1H2,2H3,(H,17,18,19,21)
Definition date:	2023-01-11
Last modified:	2024-09-27
Release date:	2023-12-13
Identifier:	~{N}-[6-(1-methylindol-3-yl)pyrimidin-4-yl]prop-2-enamide

U76

U76
Name:	(3,5-difluorophenyl)methyl {(3S)-1-[(2S)-1-({(2S,3R)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl}carbamate
Formula:	C30 H41 F2 N5 O7
SMILES:	O=C1NCCC1CC(NC(=O)C(CC(C)C)N1CC(CCC1=O)NC(=O)OCc1cc(F)cc(F)c1)C(O)C(=O)NC1CC1
InChi:	InChI=1S/C30H41F2N5O7/c1-16(2)9-24(28(41)36-23(12-18-7-8-33-27(18)40)26(39)29(42)34-21-3-4-21)37-14-22(5-6-25(37)38)35-30(43)44-15-17-10-19(31)13-20(32)11-17/h10-11,13,16,18,21-24,26,39H,3-9,12,14-15H2,1-2H3,(H,33,40)(H,34,42)(H,35,43)(H,36,41)/t18-,22-,23-,24-,26+/m0/s1
Definition date:	2022-08-08
Last modified:	2024-09-27
Release date:	2023-04-05
Identifier:	(3,5-difluorophenyl)methyl {(3S)-1-[(2S)-1-({(2S,3R)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl}carbamate

RQZ

RQZ
Name:	3-[3-(propanoylamino)phenyl]-1~{H}-pyrrolo[2,3-b]pyridine-5-carboxamide
Formula:	C17 H16 N4 O2
SMILES:	CCC(=O)Nc1cccc(c1)c2c[nH]c3ncc(cc23)C(N)=O
InChi:	InChI=1S/C17H16N4O2/c1-2-15(22)21-12-5-3-4-10(6-12)14-9-20-17-13(14)7-11(8-19-17)16(18)23/h3-9H,2H2,1H3,(H2,18,23)(H,19,20)(H,21,22)
Definition date:	2020-10-20
Last modified:	2024-09-27
Release date:	2020-12-02
Identifier:	3-[3-(propanoylamino)phenyl]-1~{H}-pyrrolo[2,3-b]pyridine-5-carboxamide

QYG

QYG
Name:	{(4E)-2-[(1S)-1,4-diamino-4-oxobutyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
Formula:	C16 H18 N4 O5
SMILES:	C(=O)(O)CN1C(C(CCC(N)=O)N)=NC(C1=O)=Cc2ccc(O)cc2
InChi:	InChI=1S/C16H18N4O5/c17-11(5-6-13(18)22)15-19-12(16(25)20(15)8-14(23)24)7-9-1-3-10(21)4-2-9/h1-4,7,11,21H,5-6,8,17H2,(H2,18,22)(H,23,24)/b12-7+/t11-/m0/s1
Definition date:	2019-01-16
Last modified:	2024-09-27
Release date:	2019-11-06
Identifier:	{(4E)-2-[(1S)-1,4-diamino-4-oxobutyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

J6S

J6S
Name:	(3E,5E)-6-(4-nitrophenyl)-2-oxohexa-3,5-dienoic acid
Formula:	C12 H9 N O5
SMILES:	C(C([C@H]=CC=Cc1ccc([N+](=O)[O-])cc1)=O)(O)=O
InChi:	InChI=1S/C12H9NO5/c14-11(12(15)16)4-2-1-3-9-5-7-10(8-6-9)13(17)18/h1-8H,(H,15,16)/b3-1+,4-2+
Synonyms:	4-nitro-cinnamylidenepyruvate, bound form
Definition date:	2018-08-15
Last modified:	2024-09-27
Release date:	2019-08-14
Identifier:	(3E,5E)-6-(4-nitrophenyl)-2-oxohexa-3,5-dienoic acid

WR9

WR9
Name:	N-[(3S)-5-amino-5-oxopent-1-en-3-yl]-1-{1-[4-(cyclopropylmethoxy)phenyl]cyclopropane-1-carbonyl}-L-prolinamide
Formula:	C24 H31 N3 O4
SMILES:	O=C(NC(C=C)CC(N)=O)C1CCCN1C(=O)C1(CC1)c1ccc(OCC2CC2)cc1
InChi:	InChI=1S/C24H31N3O4/c1-2-18(14-21(25)28)26-22(29)20-4-3-13-27(20)23(30)24(11-12-24)17-7-9-19(10-8-17)31-15-16-5-6-16/h2,7-10,16,18,20H,1,3-6,11-15H2,(H2,25,28)(H,26,29)/t18-,20+/m1/s1
Definition date:	2022-10-14
Last modified:	2024-09-27
Release date:	2023-10-11
Identifier:	N-[(3S)-5-amino-5-oxopent-1-en-3-yl]-1-{1-[4-(cyclopropylmethoxy)phenyl]cyclopropane-1-carbonyl}-L-prolinamide

BXF

BXF
Name:	2-deoxy-2-fluoro-beta-D-xylopyranose
Formula:	C5 H9 F O4
SMILES:	FC1C(O)C(O)COC1O
InChi:	InChI=1S/C5H9FO4/c6-3-4(8)2(7)1-10-5(3)9/h2-5,7-9H,1H2/t2-,3-,4+,5-/m1/s1
Synonyms:	2-deoxy-2-fluoro-beta-D-xylose
Definition date:	2012-03-09
Last modified:	2024-09-27
Release date:	2013-03-06
Identifier:	2-deoxy-2-fluoro-beta-D-xylopyranose

YLD

YLD
Name:	(1R,2S)-2-((S)-2-((((3-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
Formula:	C21 H30 F N3 O8 S
SMILES:	CC(C)CC(NC(=O)OCc1cccc(F)c1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C21H30FN3O8S/c1-12(2)8-16(25-21(29)33-11-13-4-3-5-15(22)9-13)19(27)24-17(20(28)34(30,31)32)10-14-6-7-23-18(14)26/h3-5,9,12,14,16-17,20,28H,6-8,10-11H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t14-,16-,17-,20+/m0/s1
Definition date:	2021-03-12
Last modified:	2024-09-27
Release date:	2021-03-24
Identifier:	(1R,2S)-2-[(N-{[(3-fluorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

UKS

UKS
Name:	[(1R)-4-phenyl-1-{[N-(pyrazine-2-carbonyl)-D-norvalyl]amino}butyl]boronic acid
Formula:	C20 H27 B N4 O4
SMILES:	C(CCC)(NC(c1cnccn1)=O)C(=O)NC(B(O)O)CCCc2ccccc2
InChi:	InChI=1S/C20H27BN4O4/c1-2-7-16(24-20(27)17-14-22-12-13-23-17)19(26)25-18(21(28)29)11-6-10-15-8-4-3-5-9-15/h3-5,8-9,12-14,16,18,28-29H,2,6-7,10-11H2,1H3,(H,24,27)(H,25,26)/t16-,18+/m1/s1
Definition date:	2020-05-20
Last modified:	2024-09-27
Release date:	2021-04-14
Identifier:	[(1R)-4-phenyl-1-{[N-(pyrazine-2-carbonyl)-D-norvalyl]amino}butyl]boronic acid

BXG

BXG
Name:	2-chloro-N-(6-methoxyquinolin-4-yl)-5-nitrobenzamide
Formula:	C17 H12 Cl N3 O4
SMILES:	c1(cc(ccc1Cl)[N+]([O-])=O)C(Nc2ccnc3c2cc(cc3)OC)=O
InChi:	InChI=1S/C17H12ClN3O4/c1-25-11-3-5-15-13(9-11)16(6-7-19-15)20-17(22)12-8-10(21(23)24)2-4-14(12)18/h2-9H,1H3,(H,19,20,22)
Definition date:	2017-09-01
Last modified:	2024-09-27
Release date:	2018-09-12
Identifier:	2-chloro-N-(6-methoxyquinolin-4-yl)-5-nitrobenzamide

UKT

UKT
Name:	(1R,2R,3R,4S,5R)-4-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol
Formula:	C7 H14 O5
SMILES:	OC[CH]1[CH](O)C[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C7H14O5/c8-2-3-4(9)1-5(10)7(12)6(3)11/h3-12H,1-2H2/t3-,4+,5+,6+,7+/m0/s1
Synonyms:	(1~{R},2~{R},3~{R},4~{S},5~{R})-4-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol
Definition date:	2021-02-28
Last modified:	2024-09-27
Release date:	2021-04-28
Identifier:	(1~{R},2~{R},3~{R},4~{S},5~{R})-4-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol

YLE

YLE
Name:	8-(furan-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one
Formula:	C15 H12 N2 O2
SMILES:	O=C1NCCc2c1[nH]c3c2cccc3c4cocc4
InChi:	InChI=1S/C15H12N2O2/c18-15-14-12(4-6-16-15)11-3-1-2-10(13(11)17-14)9-5-7-19-8-9/h1-3,5,7-8,17H,4,6H2,(H,16,18)
Definition date:	2023-12-05
Last modified:	2024-09-27
Release date:	2024-10-02
Identifier:	8-(furan-3-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one

N9X

N9X
Name:	Ertapenem
Formula:	C22 H27 N3 O7 S
SMILES:	C[CH](O)[CH](C=O)[CH]1N=C([CH](S[CH]2CN[CH](C2)C(=O)Nc3ccc(cc3)C(O)=O)[CH]1C)C(O)=O
InChi:	InChI=1S/C22H27N3O7S/c1-10-17(15(9-26)11(2)27)25-18(22(31)32)19(10)33-14-7-16(23-8-14)20(28)24-13-5-3-12(4-6-13)21(29)30/h3-6,9-11,14-17,19,23,27H,7-8H2,1-2H3,(H,24,28)(H,29,30)(H,31,32)/t10-,11-,14+,15-,16-,17-,19-/m1/s1
Synonyms:	(3~{R},4~{R},5~{S})-3-[(3~{S},5~{R})-5-[(4-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-5-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]pyrrolidine-2-carboxylic acid
Definition date:	2022-08-16
Last modified:	2024-09-27
Release date:	2023-03-08
Identifier:	(2~{S},3~{R},4~{R})-4-[(3~{S},5~{R})-5-[(4-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid

Y3R

Y3R
Name:	ethyl 4-oxo-4-(2-{3-[2-({(1S)-1-[(3P)-3-(thiophen-3-yl)phenyl]ethyl}carbamoyl)phenyl]propanoyl}hydrazinyl)butanoate
Formula:	C28 H31 N3 O5 S
SMILES:	O=C(OCC)CCC(=O)NNC(=O)CCc1ccccc1C(=O)NC(C)c1cccc(c1)c1ccsc1
InChi:	InChI=1S/C28H31N3O5S/c1-3-36-27(34)14-13-26(33)31-30-25(32)12-11-20-7-4-5-10-24(20)28(35)29-19(2)21-8-6-9-22(17-21)23-15-16-37-18-23/h4-10,15-19H,3,11-14H2,1-2H3,(H,29,35)(H,30,32)(H,31,33)
Definition date:	2023-11-17
Last modified:	2024-09-27
Release date:	2024-04-03
Identifier:	ethyl 4-oxo-4-(2-{3-[2-({(1S)-1-[(3P)-3-(thiophen-3-yl)phenyl]ethyl}carbamoyl)phenyl]propanoyl}hydrazinyl)butanoate

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:	2024-09-27
Release date:	2022-02-16
Identifier:	(5S)-5-hydroxy-3-methylfuran-2(5H)-one

S5K

S5K
Name:	[(1R)-2-(1-benzofuran-3-yl)-1-{[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]formamido}ethyl]boronic acid
Formula:	C17 H20 B N O5
SMILES:	OB(O)[CH](Cc1coc2ccccc12)NC(=O)[CH]3C[CH]4CC[CH]3O4
InChi:	InChI=1S/C17H20BNO5/c20-17(13-8-11-5-6-15(13)24-11)19-16(18(21)22)7-10-9-23-14-4-2-1-3-12(10)14/h1-4,9,11,13,15-16,21-22H,5-8H2,(H,19,20)/t11-,13-,15+,16+/m1/s1
Synonyms:	[(1~{R})-2-(1-benzofuran-3-yl)-1-[[(1~{S},2~{R},4~{R})-7-oxabicyclo[2.2.1]heptan-2-yl]carbonylamino]ethyl]boronic acid
Definition date:	2020-11-08
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	[(1~{R})-2-(1-benzofuran-3-yl)-1-[[(1~{S},2~{R},4~{R})-7-oxabicyclo[2.2.1]heptan-2-yl]carbonylamino]ethyl]boronic acid

J6Z

J6Z
Name:	(2R)-butane-2-sulfonate
Formula:	C4 H9 O3 S
SMILES:	[O-]S(=O)(=O)C(C)CC
InChi:	InChI=1S/C4H10O3S/c1-3-4(2)8(5,6)7/h4H,3H2,1-2H3,(H,5,6,7)/p-1/t4-/m1/s1
Definition date:	2009-07-23
Last modified:	2024-09-27
Identifier:	(2R)-butane-2-sulfonate

Z3E

Z3E
Name:	O-benzyl-L-threonine
Formula:	C11 H15 N O3
SMILES:	O=C(O)C(N)C(OCc1ccccc1)C
InChi:	InChI=1S/C11H15NO3/c1-8(10(12)11(13)14)15-7-9-5-3-2-4-6-9/h2-6,8,10H,7,12H2,1H3,(H,13,14)/t8-,10+/m1/s1
Definition date:	2010-10-27
Last modified:	2024-09-27
Identifier:	O-benzyl-L-threonine

OIB

OIB
Name:	hydroxylated gamma-amino valeroyl moiety
Formula:	C6 H13 N O5
SMILES:	CO[CH](CN)[CH](O)[CH](O)C(O)=O
InChi:	InChI=1S/C6H13NO5/c1-12-3(2-7)4(8)5(9)6(10)11/h3-5,8-9H,2,7H2,1H3,(H,10,11)/t3-,4-,5-/m0/s1
Synonyms:	(2~{S},3~{R},4~{S})-5-azanyl-4-methoxy-2,3-bis(oxidanyl)pentanoic acid
Definition date:	2022-09-08
Last modified:	2024-09-27
Release date:	2023-08-16
Identifier:	(2~{S},3~{R},4~{S})-5-azanyl-4-methoxy-2,3-bis(oxidanyl)pentanoic acid

VU1

VU1
Name:	4-[(piperidin-1-yl)methyl]benzoic acid
Formula:	C13 H17 N O2
SMILES:	C2CCCN(Cc1ccc(C(O)=O)cc1)C2
InChi:	InChI=1S/C13H17NO2/c15-13(16)12-6-4-11(5-7-12)10-14-8-2-1-3-9-14/h4-7H,1-3,8-10H2,(H,15,16)
Definition date:	2020-09-14
Last modified:	2024-09-27
Release date:	2021-10-06
Identifier:	4-[(piperidin-1-yl)methyl]benzoic acid

Y3T

Y3T
Name:	N-(3-chloro-4-fluorophenyl)-3-[4-(dimethylamino)butanamido]-4-methoxybenzamide
Formula:	C20 H23 Cl F N3 O3
SMILES:	Fc1ccc(NC(=O)c2ccc(OC)c(NC(=O)CCCN(C)C)c2)cc1Cl
InChi:	InChI=1S/C20H23ClFN3O3/c1-25(2)10-4-5-19(26)24-17-11-13(6-9-18(17)28-3)20(27)23-14-7-8-16(22)15(21)12-14/h6-9,11-12H,4-5,10H2,1-3H3,(H,23,27)(H,24,26)
Definition date:	2023-01-03
Last modified:	2024-09-27
Release date:	2024-02-28
Identifier:	N-(3-chloro-4-fluorophenyl)-3-[4-(dimethylamino)butanamido]-4-methoxybenzamide

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