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PDB Info pages Status search Chemie search: 43993 results BIRD

YGV

YGV
Name:	1-chloro-2-(methylsulfanyl)benzene
Formula:	C7 H7 Cl S
SMILES:	CSc1ccccc1Cl
InChi:	InChI=1S/C7H7ClS/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3
Definition date:	2021-03-03
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	1-chloro-2-(methylsulfanyl)benzene

VP7

VP7
Name:	4-(2-amino-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-11-yl)-2-methylbut-3-yn-2-ol
Formula:	C20 H20 N4 O
SMILES:	n1cc2c(nc1N)c3c(CCC2)nc4c3cc(C#CC(C)(C)O)cc4
InChi:	InChI=1S/C20H20N4O/c1-20(2,25)9-8-12-6-7-15-14(10-12)17-16(23-15)5-3-4-13-11-22-19(21)24-18(13)17/h6-7,10-11,23,25H,3-5H2,1-2H3,(H2,21,22,24)
Definition date:	2020-08-31
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	4-(2-amino-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-11-yl)-2-methylbut-3-yn-2-ol

Y2A

Y2A
Name:	(2S)-2-hydroxy-2-[2-oxo-2-(phosphonooxy)ethyl]butanedioic acid
Formula:	C6 H9 O10 P
SMILES:	C(C(CC(=O)OP(O)(O)=O)(C(=O)O)O)C(O)=O
InChi:	InChI=1S/C6H9O10P/c7-3(8)1-6(12,5(10)11)2-4(9)16-17(13,14)15/h12H,1-2H2,(H,7,8)(H,10,11)(H2,13,14,15)/t6-/m0/s1
Definition date:	2021-01-28
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	(2S)-2-hydroxy-2-[2-oxo-2-(phosphonooxy)ethyl]butanedioic acid

M8T

M8T
Name:	2'-fluoro-,3',3'-c-di-AMP
Formula:	C20 H22 F2 N10 O10 P2
SMILES:	Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](F)[CH](O[CH]5CO[P](O)(=O)O[CH]4[CH]3F)n6cnc7c(N)ncnc67
InChi:	InChI=1S/C20H22F2N10O10P2/c21-9-13-7(39-19(9)31-5-29-11-15(23)25-3-27-17(11)31)1-37-43(33,34)42-14-8(2-38-44(35,36)41-13)40-20(10(14)22)32-6-30-12-16(24)26-4-28-18(12)32/h3-10,13-14,19-20H,1-2H2,(H,33,34)(H,35,36)(H2,23,25,27)(H2,24,26,28)/t7-,8-,9-,10-,13-,14-,19-,20-/m1/s1
Definition date:	2019-10-07
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	9-[(1~{R},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{R})-17-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]purin-6-amine

MW7

MW7
Name:	4-ethenylbenzoic acid
Formula:	C9 H8 O2
SMILES:	C=[C@H]c1ccc(cc1)C(O)=O
InChi:	InChI=1S/C9H8O2/c1-2-7-3-5-8(6-4-7)9(10)11/h2-6H,1H2,(H,10,11)
Definition date:	2019-04-22
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	4-ethenylbenzoic acid

NY3

NY3
Name:	2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl ~{N}-[[3-(1~{H}-imidazol-5-yl)phenyl]methyl]carbamate
Formula:	C27 H30 N4 O4
SMILES:	CCN(CC)c1ccc2C(=C(CCOC(=O)NCc3cccc(c3)c4[nH]cnc4)C(=O)Oc2c1)C
InChi:	InChI=1S/C27H30N4O4/c1-4-31(5-2)21-9-10-22-18(3)23(26(32)35-25(22)14-21)11-12-34-27(33)29-15-19-7-6-8-20(13-19)24-16-28-17-30-24/h6-10,13-14,16-17H,4-5,11-12,15H2,1-3H3,(H,28,30)(H,29,33)
Definition date:	2021-02-09
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl ~{N}-[[3-(1~{H}-imidazol-5-yl)phenyl]methyl]carbamate

NY6

NY6
Name:	3-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl]-8-(1~{H}-imidazol-5-ylcarbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
Formula:	C27 H32 N6 O5
SMILES:	CCN(CC)c1ccc2C(=C(CCN3C(=O)NC4(CCN(CC4)C(=O)c5[nH]cnc5)C3=O)C(=O)Oc2c1)C
InChi:	InChI=1S/C27H32N6O5/c1-4-31(5-2)18-6-7-19-17(3)20(24(35)38-22(19)14-18)8-11-33-25(36)27(30-26(33)37)9-12-32(13-10-27)23(34)21-15-28-16-29-21/h6-7,14-16H,4-5,8-13H2,1-3H3,(H,28,29)(H,30,37)
Definition date:	2021-02-09
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	3-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl]-8-(1~{H}-imidazol-5-ylcarbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

NYO

NYO
Name:	(5~{R})-3-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl]-7-(1~{H}-imidazol-4-ylcarbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
Formula:	C26 H30 N6 O5
SMILES:	CCN(CC)c1ccc2C(=C(CCN3C(=O)N[C]4(CCN(C4)C(=O)c5c[nH]cn5)C3=O)C(=O)Oc2c1)C
InChi:	InChI=1S/C26H30N6O5/c1-4-30(5-2)17-6-7-18-16(3)19(23(34)37-21(18)12-17)8-10-32-24(35)26(29-25(32)36)9-11-31(14-26)22(33)20-13-27-15-28-20/h6-7,12-13,15H,4-5,8-11,14H2,1-3H3,(H,27,28)(H,29,36)/t26-/m1/s1
Definition date:	2021-02-09
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	(5~{R})-3-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl]-7-(1~{H}-imidazol-4-ylcarbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione

9ZW

9ZW
Name:	4-methyl-3-(morpholin-4-ylmethyl)-7-[(1~{R})-1-phenylethoxy]chromen-2-one
Formula:	C23 H25 N O4
SMILES:	C[CH](Oc1ccc2C(=C(CN3CCOCC3)C(=O)Oc2c1)C)c4ccccc4
InChi:	InChI=1S/C23H25NO4/c1-16-20-9-8-19(27-17(2)18-6-4-3-5-7-18)14-22(20)28-23(25)21(16)15-24-10-12-26-13-11-24/h3-9,14,17H,10-13,15H2,1-2H3/t17-/m1/s1
Definition date:	2021-02-09
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	4-methyl-3-(morpholin-4-ylmethyl)-7-[(1~{R})-1-phenylethoxy]chromen-2-one

9ZX

9ZX
Name:	4-methyl-3-(morpholin-4-ylmethyl)-7-[(2~{S})-2-phenylpropoxy]chromen-2-one
Formula:	C24 H27 N O4
SMILES:	C[CH](COc1ccc2C(=C(CN3CCOCC3)C(=O)Oc2c1)C)c4ccccc4
InChi:	InChI=1S/C24H27NO4/c1-17(19-6-4-3-5-7-19)16-28-20-8-9-21-18(2)22(24(26)29-23(21)14-20)15-25-10-12-27-13-11-25/h3-9,14,17H,10-13,15-16H2,1-2H3/t17-/m1/s1
Definition date:	2021-02-09
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	4-methyl-3-(morpholin-4-ylmethyl)-7-[(2~{S})-2-phenylpropoxy]chromen-2-one

Q4H

Q4H
Name:	4-azanylpyrimidine-5-carbonitrile
Formula:	C5 H4 N4
SMILES:	Nc1ncncc1C#N
InChi:	InChI=1S/C5H4N4/c6-1-4-2-8-3-9-5(4)7/h2-3H,(H2,7,8,9)
Definition date:	2020-05-11
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	4-azanylpyrimidine-5-carbonitrile

Q4K

Q4K
Name:	ethyl (2~{S},3~{R})-3-(5-bromanylpyridin-2-yl)-2-fluoranyl-3-oxidanyl-propanoate
Formula:	C10 H11 Br F N O3
SMILES:	CCOC(=O)[CH](F)[CH](O)c1ccc(Br)cn1
InChi:	InChI=1S/C10H11BrFNO3/c1-2-16-10(15)8(12)9(14)7-4-3-6(11)5-13-7/h3-5,8-9,14H,2H2,1H3/t8-,9+/m0/s1
Definition date:	2020-05-11
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	ethyl (2~{S},3~{R})-3-(5-bromanylpyridin-2-yl)-2-fluoranyl-3-oxidanyl-propanoate

Q4Z

Q4Z
Name:	[(3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-2-methyl-6,7-bis(oxidanyl)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d][1,3]oxazol-1-ium-5-yl]methyl sulfate
Formula:	C8 H13 N O8 S
SMILES:	CC1=[NH+][CH]2[CH](O)[CH](O)[CH](CO[S]([O-])(=O)=O)O[CH]2O1
InChi:	InChI=1S/C8H13NO8S/c1-3-9-5-7(11)6(10)4(17-8(5)16-3)2-15-18(12,13)14/h4-8,10-11H,2H2,1H3,(H,12,13,14)/t4-,5-,6-,7-,8+/m1/s1
Definition date:	2020-05-12
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	[(3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-2-methyl-6,7-bis(oxidanyl)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d][1,3]oxazol-1-ium-5-yl]methyl sulfate

QN5

QN5
Name:	2-(2-methyl-1~{H}-indol-3-yl)ethanoic acid
Formula:	C11 H11 N O2
SMILES:	Cc1[nH]c2ccccc2c1CC(O)=O
InChi:	InChI=1S/C11H11NO2/c1-7-9(6-11(13)14)8-4-2-3-5-10(8)12-7/h2-5,12H,6H2,1H3,(H,13,14)
Synonyms:	2-Methylindole-3-acetic acid
Definition date:	2020-07-08
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	2-(2-methyl-1~{H}-indol-3-yl)ethanoic acid

QOB

QOB
Name:	~{N}-[(2~{S},3~{R})-1-[[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-5-phenyl-pentanamide
Formula:	C26 H40 N4 O6
SMILES:	C[CH](O)[CH](NC(=O)CCCCc1ccccc1)C(=O)N[CH]2C[CH](O)CCNC(=O)CC[CH](C)NC2=O
InChi:	InChI=1S/C26H40N4O6/c1-17-12-13-22(33)27-15-14-20(32)16-21(25(35)28-17)29-26(36)24(18(2)31)30-23(34)11-7-6-10-19-8-4-3-5-9-19/h3-5,8-9,17-18,20-21,24,31-32H,6-7,10-16H2,1-2H3,(H,27,33)(H,28,35)(H,29,36)(H,30,34)/t17-,18+,20-,21-,24-/m0/s1
Synonyms:	Syrbactin inhibitor
Definition date:	2020-07-09
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	~{N}-[(2~{S},3~{R})-1-[[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-5-phenyl-pentanamide

QOE

QOE
Name:	(2~{S},3~{R})-~{N}-[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]-3-oxidanyl-2-(3-phenylpropanoylamino)butanamide
Formula:	C24 H36 N4 O6
SMILES:	C[CH](O)[CH](NC(=O)CCc1ccccc1)C(=O)N[CH]2C[CH](O)CCNC(=O)CC[CH](C)NC2=O
InChi:	InChI=1S/C24H36N4O6/c1-15-8-10-20(31)25-13-12-18(30)14-19(23(33)26-15)27-24(34)22(16(2)29)28-21(32)11-9-17-6-4-3-5-7-17/h3-7,15-16,18-19,22,29-30H,8-14H2,1-2H3,(H,25,31)(H,26,33)(H,27,34)(H,28,32)/t15-,16+,18-,19-,22-/m0/s1
Synonyms:	HB335
Definition date:	2020-07-09
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	(2~{S},3~{R})-~{N}-[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]-3-oxidanyl-2-(3-phenylpropanoylamino)butanamide

QOH

QOH
Name:	11-methyl-~{N}-[(2~{S},3~{R})-1-[[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]dodecanamide
Formula:	C28 H52 N4 O6
SMILES:	CC(C)CCCCCCCCCC(=O)N[CH]([CH](C)O)C(=O)N[CH]1C[CH](O)CCNC(=O)CC[CH](C)NC1=O
InChi:	InChI=1S/C28H52N4O6/c1-19(2)12-10-8-6-5-7-9-11-13-25(36)32-26(21(4)33)28(38)31-23-18-22(34)16-17-29-24(35)15-14-20(3)30-27(23)37/h19-23,26,33-34H,5-18H2,1-4H3,(H,29,35)(H,30,37)(H,31,38)(H,32,36)/t20-,21+,22-,23-,26-/m0/s1
Synonyms:	Syrbactin inhibitor
Definition date:	2020-07-09
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	11-methyl-~{N}-[(2~{S},3~{R})-1-[[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]dodecanamide

SJN

SJN
Name:	4-Hydroxy-7-methyl-1,8-naphthyridine-3-carboxylic acid
Formula:	C10 H8 N2 O3
SMILES:	Cc1ccc2C(=O)C(=CNc2n1)C(O)=O
InChi:	InChI=1S/C10H8N2O3/c1-5-2-3-6-8(13)7(10(14)15)4-11-9(6)12-5/h2-4H,1H3,(H,14,15)(H,11,12,13)
Synonyms:	7-methyl-4-oxidanylidene-3~{H}-1,8-naphthyridine-3-carboxylic acid
Definition date:	2020-11-18
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	7-methyl-4-oxidanylidene-1~{H}-1,8-naphthyridine-3-carboxylic acid

E5C

E5C
Name:	(3R)-3-[[(3S)-3-ethylpiperidin-1-yl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
Formula:	C17 H23 N O4
SMILES:	CC[CH]1CCCN(C1)C[CH]2Cc3cc(O)cc(O)c3C(=O)O2
InChi:	InChI=1S/C17H23NO4/c1-2-11-4-3-5-18(9-11)10-14-7-12-6-13(19)8-15(20)16(12)17(21)22-14/h6,8,11,14,19-20H,2-5,7,9-10H2,1H3/t11-,14+/m0/s1
Definition date:	2019-10-17
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	(3~{R})-3-[[(3~{S})-3-ethylpiperidin-1-yl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one

E5R

E5R
Name:	(3R)-3-[[(3R)-3-methylpiperidin-1-yl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
Formula:	C16 H21 N O4
SMILES:	C[CH]1CCCN(C1)C[CH]2Cc3cc(O)cc(O)c3C(=O)O2
InChi:	InChI=1S/C16H21NO4/c1-10-3-2-4-17(8-10)9-13-6-11-5-12(18)7-14(19)15(11)16(20)21-13/h5,7,10,13,18-19H,2-4,6,8-9H2,1H3/t10-,13-/m1/s1
Definition date:	2019-10-21
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	(3~{R})-3-[[(3~{R})-3-methylpiperidin-1-yl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one

FXK

FXK
Name:	1~{H}-indol-3-ylmethanol
Formula:	C9 H9 N O
SMILES:	OCc1c[nH]c2ccccc12
InChi:	InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2
Definition date:	2018-08-13
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	1~{H}-indol-3-ylmethanol

H8L

H8L
Name:	O3-methyl O5-(2-methylpropyl) 2,6-dimethyl-4-[2-(oxidanylamino)phenyl]pyridine-3,5-dicarboxylate
Formula:	C20 H24 N2 O5
SMILES:	COC(=O)c1c(C)nc(C)c(C(=O)OCC(C)C)c1c2ccccc2NO
InChi:	InChI=1S/C20H24N2O5/c1-11(2)10-27-20(24)17-13(4)21-12(3)16(19(23)26-5)18(17)14-8-6-7-9-15(14)22-25/h6-9,11,22,25H,10H2,1-5H3
Definition date:	2020-11-26
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	~{O}3-methyl ~{O}5-(2-methylpropyl) 2,6-dimethyl-4-[2-(oxidanylamino)phenyl]pyridine-3,5-dicarboxylate

I33

I33
Name:	7-chloro-N-(quinuclidin-3-yl)benzo[b]thiophene-2-carboxamide
Formula:	C16 H17 Cl N2 O S
SMILES:	Clc1cccc2cc(sc12)C(=O)N[CH]3CN4CCC3CC4
InChi:	InChI=1S/C16H17ClN2OS/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19/h1-3,8,10,13H,4-7,9H2,(H,18,20)/t13-/m0/s1
Definition date:	2021-04-09
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	~{N}-[(3~{R})-1-azabicyclo[2.2.2]octan-3-yl]-7-chloranyl-1-benzothiophene-2-carboxamide

I34

I34
Name:	N-(5-Chloro-2,4-dimethoxyphenyl)-N'-(5-methyl-3-isoxazolyl)-urea
Formula:	C13 H14 Cl N3 O4
SMILES:	COc1cc(OC)c(NC(=O)Nc2cc(C)on2)cc1Cl
InChi:	InChI=1S/C13H14ClN3O4/c1-7-4-12(17-21-7)16-13(18)15-9-5-8(14)10(19-2)6-11(9)20-3/h4-6H,1-3H3,(H2,15,16,17,18)
Definition date:	2021-04-09
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	1-(5-chloranyl-2,4-dimethoxy-phenyl)-3-(5-methyl-1,2-oxazol-3-yl)urea

UI1

UI1
Name:	6-[(Z)-AMINO(IMINO)METHYL]-N-[4-(AMINOMETHYL)PHENYL]-4-(PYRIMIDIN-2-YLAMINO)-2-NAPHTHAMIDE
Formula:	C23 H21 N7 O
SMILES:	NCc1ccc(cc1)NC(=O)c1cc(Nc2ncccn2)c2cc(ccc2c1)C(=N)N
InChi:	InChI=1S/C23H21N7O/c24-13-14-2-6-18(7-3-14)29-22(31)17-10-15-4-5-16(21(25)26)11-19(15)20(12-17)30-23-27-8-1-9-28-23/h1-12H,13,24H2,(H3,25,26)(H,29,31)(H,27,28,30)
Definition date:	2004-03-26
Last modified:	2021-05-13
Identifier:	N-[4-(aminomethyl)phenyl]-6-carbamimidoyl-4-[(pyrimidin-2-yl)amino]naphthalene-2-carboxamide

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